methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate

C17H19N3O3 — CID 109201433

IUPACmethyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C17H19N3O3/c1-11(2)19-16(21)15-10-14(7-8-18-15)20-13-6-4-5-12(9-13)17(22)23-3/h4-11H,1-3H3,(H,18,20)(H,19,21)
InChIKeyVEHVUQOUFSWYOC-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.75
Rot. Bonds5

About methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate

methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate (PubChem CID 109201433) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate
PubChem CID109201433
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C17H19N3O3/c1-11(2)19-16(21)15-10-14(7-8-18-15)20-13-6-4-5-12(9-13)17(22)23-3/h4-11H,1-3H3,(H,18,20)(H,19,21)
InChIKeyVEHVUQOUFSWYOC-UHFFFAOYSA-N
XLogP2.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]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-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219979
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 3-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221158
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
4-(2,3-dichloroanilino)-N-propan-2-ylpyridine-2-carboxamide
CID 109201470
N-propan-2-yl-4-(quinolin-8-ylamino)pyridine-2-carboxamide
CID 109201456
4-(3-methoxyanilino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109210708
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208822
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate (CID 109201433) is methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(C(=O)NC(C)C)c2)c1.
What is the InChIKey of methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The InChIKey is VEHVUQOUFSWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11(2)19-16(21)15-10-14(7-8-18-15)20-13-6-4-5-12(9-13)17(22)23-3/h4-11H,1-3H3,(H,18,20)(H,19,21).
What are the key properties of methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109201433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).