1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H18ClN5 — CID 6220082

IUPAC1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C\c1ccccc1Cl
InChIInChI=1S/C22H18ClN5/c1-3-16-14(2)17(12-24)21-26-19-10-6-7-11-20(19)28(21)22(16)27-25-13-15-8-4-5-9-18(15)23/h4-11,13,27H,3H2,1-2H3/b25-13-
InChIKeyYCTHRDGPQVLPHH-MXAYSNPKSA-N
MW387.87 g/mol
LogP5.33
Rot. Bonds4

About 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 6220082) has the molecular formula C22H18ClN5 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID6220082
Molecular FormulaC22H18ClN5
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C\c1ccccc1Cl
InChIInChI=1S/C22H18ClN5/c1-3-16-14(2)17(12-24)21-26-19-10-6-7-11-20(19)28(21)22(16)27-25-13-15-8-4-5-9-18(15)23/h4-11,13,27H,3H2,1-2H3/b25-13-
InChIKeyYCTHRDGPQVLPHH-MXAYSNPKSA-N
XLogP5.33
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-ethyl-3-methyl-1-[(2E)-2-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135608233
2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3615756
2-ethyl-3-methyl-1-[(2Z)-2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 136800882
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900
2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1034944
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3710072
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986265
4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 171979805

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 6220082) is 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C\c1ccccc1Cl.
What is the InChIKey of 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YCTHRDGPQVLPHH-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18ClN5/c1-3-16-14(2)17(12-24)21-26-19-10-6-7-11-20(19)28(21)22(16)27-25-13-15-8-4-5-9-18(15)23/h4-11,13,27H,3H2,1-2H3/b25-13-.
What are the key properties of 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 387.87 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 6220082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).