54V

methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

Created:	2015-07-24
Last modified:	2015-09-09

Find Related PDB Entry
1 entries where 54V is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	6

2D diagram of 54V

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
Formula	C₁₄ H₂₀ N₂ O₂
Molecular Weight	248.321
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCN(CC1)C)Cc2ccc(cc2)C(=O)OC
SMILES	CACTVS	3.385	COC(=O)c1ccc(CN2CCN(C)CC2)cc1
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)Cc2ccc(cc2)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(CN2CCN(C)CC2)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)Cc2ccc(cc2)C(=O)OC
InChI	InChI	1.03	InChI=1S/C14H20N2O2/c1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2/h3-6H,7-11H2,1-2H3
InChIKey	InChI	1.03	MEYCYFIWDAQKQK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	782222

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.