4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline

C26H26ClN3O — CID 70696176

IUPAC4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline
SMILESCOc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O/c1-18-29-25(15-19-5-11-23(28)12-6-19)26(16-20-3-9-22(27)10-4-20)30(18)17-21-7-13-24(31-2)14-8-21/h3-14H,15-17,28H2,1-2H3
InChIKeyMHEKRKYUGZKZOH-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.67
Rot. Bonds7

About 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline

4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline (PubChem CID 70696176) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline
PubChem CID70696176
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline
SMILESCOc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O/c1-18-29-25(15-19-5-11-23(28)12-6-19)26(16-20-3-9-22(27)10-4-20)30(18)17-21-7-13-24(31-2)14-8-21/h3-14H,15-17,28H2,1-2H3
InChIKeyMHEKRKYUGZKZOH-UHFFFAOYSA-N
XLogP5.67
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
N-(4-chlorophenyl)-N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]amine
CID 20956349
2-(4-chlorophenyl)-1-(4-methoxybenzyl)-1H-imidazo[1,2-a]pyridin-4-ium bromide
CID 12005558
1-Benzyl-2-(4-methoxyphenyl)benzimidazole
CID 748273
2-(4-chlorophenyl)-1-(4-methoxybenzyl)-1H-imidazo[1,2-a]pyridin-4-ium
CID 911460
6-chloro-2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 1452967
1-[(4-methoxyphenyl)methyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 5708012
2-[[1-[(4-Chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride
CID 44537071
3-(4-Chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-1-ium bromide
CID 45023420
1-(4-chlorobenzyl)-2-(4-methoxyphenyl)-1H-benzimidazole
CID 748274
6-((2-(2-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11574638
6-chloro-2-(4-methoxyphenyl)-N-(4-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 15989468

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline (CID 70696176) is 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline is COc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline?
The InChIKey is MHEKRKYUGZKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-18-29-25(15-19-5-11-23(28)12-6-19)26(16-20-3-9-22(27)10-4-20)30(18)17-21-7-13-24(31-2)14-8-21/h3-14H,15-17,28H2,1-2H3.
What are the key properties of 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline?
4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline has a molecular weight of 431.97 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline is sourced from PubChem (CID 70696176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).