1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C17H18N4O2 — CID 4157319

IUPAC1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N(CCO)CCO)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H18N4O2/c1-12-10-16(20(6-8-22)7-9-23)21-15-5-3-2-4-14(15)19-17(21)13(12)11-18/h2-5,10,22-23H,6-9H2,1H3
InChIKeyBZJGVEYVSUEGEB-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.46
Rot. Bonds5

About 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4157319) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4157319
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N(CCO)CCO)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H18N4O2/c1-12-10-16(20(6-8-22)7-9-23)21-15-5-3-2-4-14(15)19-17(21)13(12)11-18/h2-5,10,22-23H,6-9H2,1H3
InChIKeyBZJGVEYVSUEGEB-UHFFFAOYSA-N
XLogP1.46
TPSA84.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl-methylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133356127
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
3-methyl-1-[methyl-[3-(2-methylimidazol-1-yl)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133398124
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]-N-propylacetamide
CID 24632798
methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
CID 3819362
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
3-methyl-1-[(3-methylphenyl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225014
1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95607769
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 142668218

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4157319) is 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N(CCO)CCO)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is BZJGVEYVSUEGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-10-16(20(6-8-22)7-9-23)21-15-5-3-2-4-14(15)19-17(21)13(12)11-18/h2-5,10,22-23H,6-9H2,1H3.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4157319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).