methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate

C22H19N3O4 — CID 109245797

IUPACmethyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(Nc3cccc(C(C)=O)c3)c2)c1
InChIInChI=1S/C22H19N3O4/c1-14(26)15-5-3-7-18(9-15)24-20-11-17(12-23-13-20)21(27)25-19-8-4-6-16(10-19)22(28)29-2/h3-13,24H,1-2H3,(H,25,27)
InChIKeyYNCNRDPDRKPZIV-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate

methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109245797) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109245797
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(Nc3cccc(C(C)=O)c3)c2)c1
InChIInChI=1S/C22H19N3O4/c1-14(26)15-5-3-7-18(9-15)24-20-11-17(12-23-13-20)21(27)25-19-8-4-6-16(10-19)22(28)29-2/h3-13,24H,1-2H3,(H,25,27)
InChIKeyYNCNRDPDRKPZIV-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

methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927
5-(3-acetylanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109245209
methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109244328
methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245941
N-(3-acetylphenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245786
methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
5-(4-acetylanilino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 109241874
N-(3-acetylphenyl)-5-hydroxypyridine-3-carboxamide
CID 63859581
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate (CID 109245797) is methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cncc(Nc3cccc(C(C)=O)c3)c2)c1.
What is the InChIKey of methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is YNCNRDPDRKPZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14(26)15-5-3-7-18(9-15)24-20-11-17(12-23-13-20)21(27)25-19-8-4-6-16(10-19)22(28)29-2/h3-13,24H,1-2H3,(H,25,27).
What are the key properties of methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[5-(3-acetylanilino)pyridine-3-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-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109245797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).