2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide

C19H21N5O3 — CID 70312601

IUPAC2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide
SMILESCOCCCn1c(NC(=O)c2cccc(N)c2)nc2cccc(C(N)=O)c21
InChIInChI=1S/C19H21N5O3/c1-27-10-4-9-24-16-14(17(21)25)7-3-8-15(16)22-19(24)23-18(26)12-5-2-6-13(20)11-12/h2-3,5-8,11H,4,9-10,20H2,1H3,(H2,21,25)(H,22,23,26)
InChIKeyKKSZUWSVEWSGOK-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.01
Rot. Bonds7

About 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide

2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide (PubChem CID 70312601) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide
PubChem CID70312601
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide
SMILESCOCCCn1c(NC(=O)c2cccc(N)c2)nc2cccc(C(N)=O)c21
InChIInChI=1S/C19H21N5O3/c1-27-10-4-9-24-16-14(17(21)25)7-3-8-15(16)22-19(24)23-18(26)12-5-2-6-13(20)11-12/h2-3,5-8,11H,4,9-10,20H2,1H3,(H2,21,25)(H,22,23,26)
InChIKeyKKSZUWSVEWSGOK-UHFFFAOYSA-N
XLogP2.01
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
3-amino-N-[5-(azetidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70317654
methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
CID 68792716
2-[(3-aminobenzoyl)amino]-N-ethyl-3-(3-methoxypropyl)-N-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 70317721
3-amino-N-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319093
3-amino-N-[6-(4-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319496
3-amino-N-[3-(3-methoxypropyl)-6-(2-methylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318294
3-amino-N-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318588
3-amino-N-(1-methylbenzimidazol-2-yl)benzamide
CID 110474422
3-amino-N-[6-(3-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318590
3-amino-N-[6-[(3S)-3-methoxypiperidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318198
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide?
The IUPAC name of 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide (CID 70312601) is 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide is COCCCn1c(NC(=O)c2cccc(N)c2)nc2cccc(C(N)=O)c21.
What is the InChIKey of 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide?
The InChIKey is KKSZUWSVEWSGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-27-10-4-9-24-16-14(17(21)25)7-3-8-15(16)22-19(24)23-18(26)12-5-2-6-13(20)11-12/h2-3,5-8,11H,4,9-10,20H2,1H3,(H2,21,25)(H,22,23,26).
What are the key properties of 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide?
2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 70312601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).