methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate

C20H16ClN3O3 — CID 109220998

IUPACmethyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3cccc(Cl)c3)ccn2)c1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)13-4-2-6-15(10-13)24-19(25)18-12-17(8-9-22-18)23-16-7-3-5-14(21)11-16/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyLZCBPJLNJHWSCC-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.52
Rot. Bonds5

About methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate

methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109220998) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109220998
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3cccc(Cl)c3)ccn2)c1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)13-4-2-6-15(10-13)24-19(25)18-12-17(8-9-22-18)23-16-7-3-5-14(21)11-16/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyLZCBPJLNJHWSCC-UHFFFAOYSA-N
XLogP4.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221158
4-(3-chloroanilino)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109220984
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 3-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109201433
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
N-(3-acetylphenyl)-4-anilinopyridine-2-carboxamide
CID 109218881
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
N-(3-acetylphenyl)-4-(5-chloro-2-methoxyanilino)pyridine-2-carboxamide
CID 109221420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate (CID 109220998) is methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(Nc3cccc(Cl)c3)ccn2)c1.
What is the InChIKey of methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is LZCBPJLNJHWSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-27-20(26)13-4-2-6-15(10-13)24-19(25)18-12-17(8-9-22-18)23-16-7-3-5-14(21)11-16/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 381.82 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109220998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).