1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole

C24H22ClN3 — CID 70852735

IUPAC1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole
SMILESC/C(=C\c1cccnc1)c1nc2cc(C)c(C)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3/c1-16-12-22-23(13-17(16)2)28(15-19-6-8-21(25)9-7-19)24(27-22)18(3)11-20-5-4-10-26-14-20/h4-14H,15H2,1-3H3/b18-11+
InChIKeyMXQTZBCTXYVYLZ-WOJGMQOQSA-N
MW387.91 g/mol
LogP6.31
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole

1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole (PubChem CID 70852735) has the molecular formula C24H22ClN3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole
PubChem CID70852735
Molecular FormulaC24H22ClN3
Molecular Weight387.91 g/mol
Exact Mass387.15
IUPAC Name1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole
SMILESC/C(=C\c1cccnc1)c1nc2cc(C)c(C)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3/c1-16-12-22-23(13-17(16)2)28(15-19-6-8-21(25)9-7-19)24(27-22)18(3)11-20-5-4-10-26-14-20/h4-14H,15H2,1-3H3/b18-11+
InChIKeyMXQTZBCTXYVYLZ-WOJGMQOQSA-N
XLogP6.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Clemizole Hydrochloride
CID 5309446
Clemizole
CID 2782
Chlormidazole
CID 71821
2-(4-Chlorophenyl)imidazo(1,2-a)pyridine
CID 745769
1-(4-Chlorobenzyl)-1H-benzimidazole
CID 853038
NS-2710
CID 9863520
1-(4-Chlorophenylmethyl)-2-aminobenzimidazole
CID 743900
5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
6-Chloro-3,4-Dimethyl-1-(3-Methylpyridin-4-Yl)-8-(Trifluoromethyl)imidazo[1,5-A]quinoxaline
CID 49821469
1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 2949939
1-(4-chlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 683409
1-Methyl-2-pyridin-4-YL-1H-benzoimidazole
CID 786430

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole (CID 70852735) is 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole is C/C(=C\c1cccnc1)c1nc2cc(C)c(C)cc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole?
The InChIKey is MXQTZBCTXYVYLZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H22ClN3/c1-16-12-22-23(13-17(16)2)28(15-19-6-8-21(25)9-7-19)24(27-22)18(3)11-20-5-4-10-26-14-20/h4-14H,15H2,1-3H3/b18-11+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole?
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole has a molecular weight of 387.91 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-1-pyridin-3-ylprop-1-en-2-yl]benzimidazole is sourced from PubChem (CID 70852735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).