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

C21H25N5 — CID 24592266

IUPAC3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NC2CCN(C(C)C)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H25N5/c1-14(2)25-10-8-16(9-11-25)23-20-12-15(3)17(13-22)21-24-18-6-4-5-7-19(18)26(20)21/h4-7,12,14,16,23H,8-11H2,1-3H3
InChIKeyLWPIJPWBDVRPOD-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.95
Rot. Bonds3

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

3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 24592266) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID24592266
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NC2CCN(C(C)C)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H25N5/c1-14(2)25-10-8-16(9-11-25)23-20-12-15(3)17(13-22)21-24-18-6-4-5-7-19(18)26(20)21/h4-7,12,14,16,23H,8-11H2,1-3H3
InChIKeyLWPIJPWBDVRPOD-UHFFFAOYSA-N
XLogP3.95
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Eapb-0203
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1-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 24592266) is 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NC2CCN(C(C)C)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is LWPIJPWBDVRPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-14(2)25-10-8-16(9-11-25)23-20-12-15(3)17(13-22)21-24-18-6-4-5-7-19(18)26(20)21/h4-7,12,14,16,23H,8-11H2,1-3H3.
What are the key properties of 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 347.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 24592266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).