1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C27H29N5 — CID 3981752

IUPAC1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C27H29N5/c1-5-21-20(4)22(17-28)26-29-23-8-6-7-9-24(23)32(26)27(21)31-14-12-30(13-15-31)25-16-18(2)10-11-19(25)3/h6-11,16H,5,12-15H2,1-4H3
InChIKeyXYGWCBSUIQXYIT-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3981752) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3981752
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C27H29N5/c1-5-21-20(4)22(17-28)26-29-23-8-6-7-9-24(23)32(26)27(21)31-14-12-30(13-15-31)25-16-18(2)10-11-19(25)3/h6-11,16H,5,12-15H2,1-4H3
InChIKeyXYGWCBSUIQXYIT-UHFFFAOYSA-N
XLogP5.17
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3981752) is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XYGWCBSUIQXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-5-21-20(4)22(17-28)26-29-23-8-6-7-9-24(23)32(26)27(21)31-14-12-30(13-15-31)25-16-18(2)10-11-19(25)3/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 423.56 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3981752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).