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

C22H19N3O4 — CID 109222174

IUPACmethyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3ccc(C(C)=O)cc3)ccn2)c1
InChIInChI=1S/C22H19N3O4/c1-14(26)15-6-8-17(9-7-15)24-19-10-11-23-20(13-19)21(27)25-18-5-3-4-16(12-18)22(28)29-2/h3-13H,1-2H3,(H,23,24)(H,25,27)
InChIKeyISMXHGRUBZOJAO-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.07
Rot. Bonds6

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

methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109222174) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109222174
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3ccc(C(C)=O)cc3)ccn2)c1
InChIInChI=1S/C22H19N3O4/c1-14(26)15-6-8-17(9-7-15)24-19-10-11-23-20(13-19)21(27)25-18-5-3-4-16(12-18)22(28)29-2/h3-13H,1-2H3,(H,23,24)(H,25,27)
InChIKeyISMXHGRUBZOJAO-UHFFFAOYSA-N
XLogP4.07
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-4-anilinopyridine-2-carboxamide
CID 109218881
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
N-(3-acetylphenyl)-4-(3,4-dimethoxyanilino)pyridine-2-carboxamide
CID 109222033
4-(4-acetylanilino)-N-(4-acetylphenyl)pyridine-2-carboxamide
CID 109222150
N-(3-acetylphenyl)-4-(4-tert-butylanilino)pyridine-2-carboxamide
CID 109220583
4-(3-acetylanilino)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109220749
methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222315
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 4-[[2-[(3-chloro-4-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate (CID 109222174) is methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(Nc3ccc(C(C)=O)cc3)ccn2)c1.
What is the InChIKey of methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is ISMXHGRUBZOJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14(26)15-6-8-17(9-7-15)24-19-10-11-23-20(13-19)21(27)25-18-5-3-4-16(12-18)22(28)29-2/h3-13H,1-2H3,(H,23,24)(H,25,27).
What are the key properties of methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 389.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109222174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).