2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H28N5+ — CID 3348851

IUPAC2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESC=C(C)C[NH+]1CCN(c2c(CC)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=1S/C23H27N5/c1-5-18-17(4)19(14-24)22-25-20-8-6-7-9-21(20)28(22)23(18)27-12-10-26(11-13-27)15-16(2)3/h6-9H,2,5,10-13,15H2,1,3-4H3/p+1
InChIKeyHRLJCXGZQHBZTQ-UHFFFAOYSA-O
MW374.51 g/mol
LogP2.51
Rot. Bonds4

About 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3348851) has the molecular formula C23H28N5+ and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3348851
Molecular FormulaC23H28N5+
Molecular Weight374.51 g/mol
Exact Mass374.23
IUPAC Name2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESC=C(C)C[NH+]1CCN(c2c(CC)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=1S/C23H27N5/c1-5-18-17(4)19(14-24)22-25-20-8-6-7-9-21(20)28(22)23(18)27-12-10-26(11-13-27)15-16(2)3/h6-9H,2,5,10-13,15H2,1,3-4H3/p+1
InChIKeyHRLJCXGZQHBZTQ-UHFFFAOYSA-O
XLogP2.51
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3981752
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986265
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-ethyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743377
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3348851) is 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is C=C(C)C[NH+]1CCN(c2c(CC)c(C)c(C#N)c3nc4ccccc4n23)CC1.
What is the InChIKey of 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is HRLJCXGZQHBZTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5/c1-5-18-17(4)19(14-24)22-25-20-8-6-7-9-21(20)28(22)23(18)27-12-10-26(11-13-27)15-16(2)3/h6-9H,2,5,10-13,15H2,1,3-4H3/p+1.
What are the key properties of 2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 2.51, 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-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3348851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).