2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H22N4 — CID 1034944

IUPAC2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@@H](C)c1ccccc1
InChIInChI=1S/C23H22N4/c1-4-18-15(2)19(14-24)23-26-20-12-8-9-13-21(20)27(23)22(18)25-16(3)17-10-6-5-7-11-17/h5-13,16,25H,4H2,1-3H3/t16-/m0/s1
InChIKeyGKDSBLSSIPWWIP-INIZCTEOSA-N
MW354.46 g/mol
LogP5.40
Rot. Bonds4

About 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 1034944) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID1034944
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@@H](C)c1ccccc1
InChIInChI=1S/C23H22N4/c1-4-18-15(2)19(14-24)23-26-20-12-8-9-13-21(20)27(23)22(18)25-16(3)17-10-6-5-7-11-17/h5-13,16,25H,4H2,1-3H3/t16-/m0/s1
InChIKeyGKDSBLSSIPWWIP-INIZCTEOSA-N
XLogP5.40
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 27026809
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220082
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 171979805
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469
2-ethyl-3-methyl-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220193
1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220094

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 1034944) is 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@@H](C)c1ccccc1.
What is the InChIKey of 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is GKDSBLSSIPWWIP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4/c1-4-18-15(2)19(14-24)23-26-20-12-8-9-13-21(20)27(23)22(18)25-16(3)17-10-6-5-7-11-17/h5-13,16,25H,4H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 354.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 1034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).