2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium

C17H20N5+ — CID 4086177

IUPAC2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
SMILESCc1cc(NCC[NH+](C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H19N5/c1-12-10-16(19-8-9-21(2)3)22-15-7-5-4-6-14(15)20-17(22)13(12)11-18/h4-7,10,19H,8-9H2,1-3H3/p+1
InChIKeySRGLNWWJCXLIBC-UHFFFAOYSA-O
MW294.38 g/mol
LogP1.22
Rot. Bonds4

About 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium

2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium (PubChem CID 4086177) has the molecular formula C17H20N5+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
PubChem CID4086177
Molecular FormulaC17H20N5+
Molecular Weight294.38 g/mol
Exact Mass294.17
IUPAC Name2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
SMILESCc1cc(NCC[NH+](C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H19N5/c1-12-10-16(19-8-9-21(2)3)22-15-7-5-4-6-14(15)20-17(22)13(12)11-18/h4-7,10,19H,8-9H2,1-3H3/p+1
InChIKeySRGLNWWJCXLIBC-UHFFFAOYSA-O
XLogP1.22
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
3-methyl-1-[2-(triazol-1-yl)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133449504
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371
3-methyl-1-[(5-methyl-2-pyridinyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 166272952
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4745158
N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 60521222
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706064
3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 33373322
3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133315015

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium (CID 4086177) is 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium is Cc1cc(NCC[NH+](C)C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium?
The InChIKey is SRGLNWWJCXLIBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5/c1-12-10-16(19-8-9-21(2)3)22-15-7-5-4-6-14(15)20-17(22)13(12)11-18/h4-7,10,19H,8-9H2,1-3H3/p+1.
What are the key properties of 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium?
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium has a molecular weight of 294.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 4086177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).