1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol

C25H28ClN3O3 — CID 12005527

IUPAC1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol
SMILESCCO.COc1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H22ClN3O2.C2H6O/c1-28-21-12-9-17(13-22(21)29-2)14-25-23-26-19-5-3-4-6-20(19)27(23)15-16-7-10-18(24)11-8-16;1-2-3/h3-13H,14-15H2,1-2H3,(H,25,26);3H,2H2,1H3
InChIKeyISDWZLXZFPPMNI-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.37
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol

1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol (PubChem CID 12005527) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol
PubChem CID12005527
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol
SMILESCCO.COc1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H22ClN3O2.C2H6O/c1-28-21-12-9-17(13-22(21)29-2)14-25-23-26-19-5-3-4-6-20(19)27(23)15-16-7-10-18(24)11-8-16;1-2-3/h3-13H,14-15H2,1-2H3,(H,25,26);3H,2H2,1H3
InChIKeyISDWZLXZFPPMNI-UHFFFAOYSA-N
XLogP5.37
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
Imoxiterol
CID 65665
2-Methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
CID 715201
N-(4-ethoxybenzyl)-1-methyl-1H-benzimidazol-2-amine
CID 1090103
(1-Ethyl-1H-benzoimidazol-2-yl)-(4-methoxy-benzyl)-amine
CID 1087008
4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol
CID 617669
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
2-Propanol, 1-((6-(1-(1H-benzimidazol-1-yl)vinyl)-2-methoxy)phenoxy)-3-(tert-butylamino)-
CID 3069771
2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 787430
N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine
CID 1349681
1-(4-Methoxy-benzyl)-2-piperazin-1-yl-1H-benzoimidazole
CID 10336265
(3,4-Dimethoxy-benzyl)-(1,2-dimethyl-1H-benzoimidazol-5-yl)-amine
CID 763669

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol (CID 12005527) is 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol is CCO.COc1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol?
The InChIKey is ISDWZLXZFPPMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2.C2H6O/c1-28-21-12-9-17(13-22(21)29-2)14-25-23-26-19-5-3-4-6-20(19)27(23)15-16-7-10-18(24)11-8-16;1-2-3/h3-13H,14-15H2,1-2H3,(H,25,26);3H,2H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol?
1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol has a molecular weight of 453.97 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-amine;ethanol is sourced from PubChem (CID 12005527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).