2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C19H22ClN5 — CID 3797062

IUPAC2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCl)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H22ClN5/c1-13-14(8-9-20)18(22-10-11-24(2)3)25-17-7-5-4-6-16(17)23-19(25)15(13)12-21/h4-7,22H,8-11H2,1-3H3
InChIKeyJIVLRUAACHRMAD-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.42
Rot. Bonds6

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

2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3797062) has the molecular formula C19H22ClN5 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3797062
Molecular FormulaC19H22ClN5
Molecular Weight355.87 g/mol
Exact Mass355.16
IUPAC Name2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCl)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H22ClN5/c1-13-14(8-9-20)18(22-10-11-24(2)3)25-17-7-5-4-6-16(17)23-19(25)15(13)12-21/h4-7,22H,8-11H2,1-3H3
InChIKeyJIVLRUAACHRMAD-UHFFFAOYSA-N
XLogP3.42
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
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
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900
2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5202621
16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 2999428
2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4516872

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3797062) is 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCCl)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JIVLRUAACHRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5/c1-13-14(8-9-20)18(22-10-11-24(2)3)25-17-7-5-4-6-16(17)23-19(25)15(13)12-21/h4-7,22H,8-11H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 355.87 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3797062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).