4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide

C23H18N6O2 — CID 56673359

IUPAC4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide
SMILESN#Cc1c(-c2ccc(C(=O)NCCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIInChI=1S/C23H18N6O2/c24-12-16-20(14-6-8-15(9-7-14)23(31)27-10-3-11-30)17(13-25)22-28-18-4-1-2-5-19(18)29(22)21(16)26/h1-2,4-9,30H,3,10-11,26H2,(H,27,31)
InChIKeyJPDJTXHBHKJTOV-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.59
Rot. Bonds5

About 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide

4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide (PubChem CID 56673359) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide.

Molecular Properties

Compound Name4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide
PubChem CID56673359
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide
SMILESN#Cc1c(-c2ccc(C(=O)NCCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIInChI=1S/C23H18N6O2/c24-12-16-20(14-6-8-15(9-7-14)23(31)27-10-3-11-30)17(13-25)22-28-18-4-1-2-5-19(18)29(22)21(16)26/h1-2,4-9,30H,3,10-11,26H2,(H,27,31)
InChIKeyJPDJTXHBHKJTOV-UHFFFAOYSA-N
XLogP2.59
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(5-chloro-2-hydroxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 137089119
1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 21208647
(2E)-2-(hydroxymethylidene)-1-oxo-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135496360
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4157319
N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-3-bromobenzamide
CID 2383933
(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
4-methyl-N-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]benzamide
CID 53063067
N-(3-hydroxypropyl)phenanthro[9,10-b]quinoxaline-11-carboxamide
CID 3105372
4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
CID 142745847
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide?
The IUPAC name of 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide (CID 56673359) is 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide.
What is the SMILES notation for 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide?
The canonical SMILES for 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide is N#Cc1c(-c2ccc(C(=O)NCCCO)cc2)c(C#N)c2nc3ccccc3n2c1N.
What is the InChIKey of 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide?
The InChIKey is JPDJTXHBHKJTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c24-12-16-20(14-6-8-15(9-7-14)23(31)27-10-3-11-30)17(13-25)22-28-18-4-1-2-5-19(18)29(22)21(16)26/h1-2,4-9,30H,3,10-11,26H2,(H,27,31).
What are the key properties of 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide?
4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide has a molecular weight of 410.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 56673359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).