methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate

C20H23N3O3 — CID 6457150

IUPACmethyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H23N3O3/c1-22-10-12-23(13-11-22)18-9-8-16(20(25)26-2)14-17(18)21-19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyOSNGKCWNWFASRK-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.48
Rot. Bonds4

About methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 6457150) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID6457150
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H23N3O3/c1-22-10-12-23(13-11-22)18-9-8-16(20(25)26-2)14-17(18)21-19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyOSNGKCWNWFASRK-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate (CID 6457150) is methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is OSNGKCWNWFASRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-10-12-23(13-11-22)18-9-8-16(20(25)26-2)14-17(18)21-19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 6457150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).