methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate

C23H17N3O4 — CID 109057734

IUPACmethyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(C(=O)Nc3ccccc3C#N)c2)c1
InChIInChI=1S/C23H17N3O4/c1-30-23(29)17-9-5-10-19(13-17)25-21(27)15-7-4-8-16(12-15)22(28)26-20-11-3-2-6-18(20)14-24/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyCRMLHNNKZHZIEV-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate

methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate (PubChem CID 109057734) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
PubChem CID109057734
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Namemethyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(C(=O)Nc3ccccc3C#N)c2)c1
InChIInChI=1S/C23H17N3O4/c1-30-23(29)17-9-5-10-19(13-17)25-21(27)15-7-4-8-16(12-15)22(28)26-20-11-3-2-6-18(20)14-24/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyCRMLHNNKZHZIEV-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

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Related Compounds

3-N-(2-cyanophenyl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057632
3-N-(2-cyanophenyl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056947
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270235
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200498
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 3-[[2-(2-cyanophenyl)benzoyl]amino]benzoate
CID 27846126
N-(2-cyanophenyl)-3-propan-2-yloxybenzamide
CID 924558
N-(2-cyanophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 95568631
methyl 3-[[2-[(3-methylphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 52636365
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057400
4-N-(2-cyanophenyl)-1-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109050202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate (CID 109057734) is methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(C(=O)Nc3ccccc3C#N)c2)c1.
What is the InChIKey of methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
The InChIKey is CRMLHNNKZHZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-30-23(29)17-9-5-10-19(13-17)25-21(27)15-7-4-8-16(12-15)22(28)26-20-11-3-2-6-18(20)14-24/h2-13H,1H3,(H,25,27)(H,26,28).
What are the key properties of methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate?
methyl 3-[[3-[(2-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 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 109057734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).