3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C19H22N4O — CID 3157365

IUPAC3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCCOC(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H22N4O/c1-13(2)24-10-6-9-21-18-11-14(3)15(12-20)19-22-16-7-4-5-8-17(16)23(18)19/h4-5,7-8,11,13,21H,6,9-10H2,1-3H3
InChIKeyWWKKTYGTDVEQEK-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.89
Rot. Bonds6

About 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3157365) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3157365
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCCOC(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H22N4O/c1-13(2)24-10-6-9-21-18-11-14(3)15(12-20)19-22-16-7-4-5-8-17(16)23(18)19/h4-5,7-8,11,13,21H,6,9-10H2,1-3H3
InChIKeyWWKKTYGTDVEQEK-UHFFFAOYSA-N
XLogP3.89
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3157365) is 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NCCCOC(C)C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WWKKTYGTDVEQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13(2)24-10-6-9-21-18-11-14(3)15(12-20)19-22-16-7-4-5-8-17(16)23(18)19/h4-5,7-8,11,13,21H,6,9-10H2,1-3H3.
What are the key properties of 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propan-2-yloxypropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3157365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).