1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

C18H20N4O — CID 3791406

IUPAC1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C18H20N4O/c1-2-6-13-11-17(20-9-5-10-23)22-16-8-4-3-7-15(16)21-18(22)14(13)12-19/h3-4,7-8,11,20,23H,2,5-6,9-10H2,1H3
InChIKeyYFHVDYNBDHVPKX-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3791406) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3791406
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C18H20N4O/c1-2-6-13-11-17(20-9-5-10-23)22-16-8-4-3-7-15(16)21-18(22)14(13)12-19/h3-4,7-8,11,20,23H,2,5-6,9-10H2,1H3
InChIKeyYFHVDYNBDHVPKX-UHFFFAOYSA-N
XLogP3.11
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-(2-Methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157187
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
CID 699043
Bohemine
CID 2422
3-(1-benzyl-1H-benzimidazol-2-yl)propan-1-ol
CID 2872475
1-(3-Morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
1-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
CID 3159270
11-(4-benzylpiperazin-1-yl)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
CID 986230
3-Methyl-1-(methylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 767452
1-(4-Cyclohexylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 984666
3-Methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157181
4-Phenylamino-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
CID 743374
1-(Cyclohexylamino)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706089

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3791406) is 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YFHVDYNBDHVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-2-6-13-11-17(20-9-5-10-23)22-16-8-4-3-7-15(16)21-18(22)14(13)12-19/h3-4,7-8,11,20,23H,2,5-6,9-10H2,1H3.
What are the key properties of 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).