methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate

C23H22N4O3 — CID 50771151

IUPACmethyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C23H22N4O3/c1-16-6-3-4-9-20(16)21(28)27-23(25-15-17-10-12-24-13-11-17)26-19-8-5-7-18(14-19)22(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyGMYCQWBRGNHUFV-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.57
Rot. Bonds5

About methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate

methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate (PubChem CID 50771151) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
PubChem CID50771151
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namemethyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C23H22N4O3/c1-16-6-3-4-9-20(16)21(28)27-23(25-15-17-10-12-24-13-11-17)26-19-8-5-7-18(14-19)22(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyGMYCQWBRGNHUFV-UHFFFAOYSA-N
XLogP3.57
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]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-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
2-chloro-N-[N-(3,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773335
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773147
3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773195
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771309
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate (CID 50771151) is methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate is COC(=O)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccccc2C)c1.
What is the InChIKey of methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
The InChIKey is GMYCQWBRGNHUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-6-3-4-9-20(16)21(28)27-23(25-15-17-10-12-24-13-11-17)26-19-8-5-7-18(14-19)22(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate?
methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 50771151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).