1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H29N5 — CID 3332921

IUPAC1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
InChIInChI=1S/C22H29N5/c1-5-6-7-10-17-16(2)18(15-23)22-25-19-11-8-9-12-20(19)27(22)21(17)24-13-14-26(3)4/h8-9,11-12,24H,5-7,10,13-14H2,1-4H3
InChIKeyJRTMCBDREVZODS-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.37
Rot. Bonds8

About 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3332921) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3332921
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
InChIInChI=1S/C22H29N5/c1-5-6-7-10-17-16(2)18(15-23)22-25-19-11-8-9-12-20(19)27(22)21(17)24-13-14-26(3)4/h8-9,11-12,24H,5-7,10,13-14H2,1-4H3
InChIKeyJRTMCBDREVZODS-UHFFFAOYSA-N
XLogP4.37
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.37
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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Related Compounds

2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
1-[2-(dimethylamino)ethylamino]-3-methyl-2-prop-2-enylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 664345
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7316315
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3710072
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3332921) is 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JRTMCBDREVZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-5-6-7-10-17-16(2)18(15-23)22-25-19-11-8-9-12-20(19)27(22)21(17)24-13-14-26(3)4/h8-9,11-12,24H,5-7,10,13-14H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 363.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3332921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).