methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate

C23H17N3O4 — CID 109057740

IUPACmethyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C23H17N3O4/c1-30-23(29)16-8-10-19(11-9-16)25-21(27)17-5-3-6-18(13-17)22(28)26-20-7-2-4-15(12-20)14-24/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyATOBMPJAZDDPGD-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.85
Rot. Bonds5

About methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate

methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate (PubChem CID 109057740) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
PubChem CID109057740
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Namemethyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C23H17N3O4/c1-30-23(29)16-8-10-19(11-9-16)25-21(27)17-5-3-6-18(13-17)22(28)26-20-7-2-4-15(12-20)14-24/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyATOBMPJAZDDPGD-UHFFFAOYSA-N
XLogP3.85
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]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

1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222315
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate (CID 109057740) is methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1.
What is the InChIKey of methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
The InChIKey is ATOBMPJAZDDPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-30-23(29)16-8-10-19(11-9-16)25-21(27)17-5-3-6-18(13-17)22(28)26-20-7-2-4-15(12-20)14-24/h2-13H,1H3,(H,25,27)(H,26,28).
What are the key properties of methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate has a molecular weight of 399.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 109057740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).