1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol

C33H40N2O — CID 70396600

IUPAC1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol
SMILESCCC(c1ccccc1C)C(O)(CCc1c(C)cccc1C)CCc1cncn1Cc1ccccc1
InChIInChI=1S/C33H40N2O/c1-5-32(31-17-10-9-12-27(31)4)33(36,21-19-30-25(2)13-11-14-26(30)3)20-18-29-22-34-24-35(29)23-28-15-7-6-8-16-28/h6-17,22,24,32,36H,5,18-21,23H2,1-4H3
InChIKeyIMAXPNZIQIHXPX-UHFFFAOYSA-N
MW480.70 g/mol
LogP7.35
Rot. Bonds11

About 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol

1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol (PubChem CID 70396600) has the molecular formula C33H40N2O and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol.

Molecular Properties

Compound Name1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol
PubChem CID70396600
Molecular FormulaC33H40N2O
Molecular Weight480.70 g/mol
Exact Mass480.31
IUPAC Name1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol
SMILESCCC(c1ccccc1C)C(O)(CCc1c(C)cccc1C)CCc1cncn1Cc1ccccc1
InChIInChI=1S/C33H40N2O/c1-5-32(31-17-10-9-12-27(31)4)33(36,21-19-30-25(2)13-11-14-26(30)3)20-18-29-22-34-24-35(29)23-28-15-7-6-8-16-28/h6-17,22,24,32,36H,5,18-21,23H2,1-4H3
InChIKeyIMAXPNZIQIHXPX-UHFFFAOYSA-N
XLogP7.35
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol?
The IUPAC name of 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol (CID 70396600) is 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol.
What is the SMILES notation for 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol?
The canonical SMILES for 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol is CCC(c1ccccc1C)C(O)(CCc1c(C)cccc1C)CCc1cncn1Cc1ccccc1.
What is the InChIKey of 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol?
The InChIKey is IMAXPNZIQIHXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O/c1-5-32(31-17-10-9-12-27(31)4)33(36,21-19-30-25(2)13-11-14-26(30)3)20-18-29-22-34-24-35(29)23-28-15-7-6-8-16-28/h6-17,22,24,32,36H,5,18-21,23H2,1-4H3.
What are the key properties of 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol?
1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol has a molecular weight of 480.70 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylimidazol-4-yl)-3-[2-(2,6-dimethylphenyl)ethyl]-4-(2-methylphenyl)hexan-3-ol is sourced from PubChem (CID 70396600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).