4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol

C34H36ClN3O — CID 71069197

IUPAC4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol
SMILESCCCCn1c(C2=CCCC=C2)nc(-c2ccccc2)c1CN(Cc1ccccc1)Cc1ccc(O)cc1Cl
InChIInChI=1S/C34H36ClN3O/c1-2-3-21-38-32(33(27-15-9-5-10-16-27)36-34(38)28-17-11-6-12-18-28)25-37(23-26-13-7-4-8-14-26)24-29-19-20-30(39)22-31(29)35/h4-5,7-11,13-20,22,39H,2-3,6,12,21,23-25H2,1H3
InChIKeyYJJZLMNHYLWKOG-UHFFFAOYSA-N
MW538.14 g/mol
LogP8.65
Rot. Bonds11

About 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol

4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol (PubChem CID 71069197) has the molecular formula C34H36ClN3O and a molecular weight of 538.14 g/mol. Its IUPAC name is 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol.

Molecular Properties

Compound Name4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol
PubChem CID71069197
Molecular FormulaC34H36ClN3O
Molecular Weight538.14 g/mol
Exact Mass537.25
IUPAC Name4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol
SMILESCCCCn1c(C2=CCCC=C2)nc(-c2ccccc2)c1CN(Cc1ccccc1)Cc1ccc(O)cc1Cl
InChIInChI=1S/C34H36ClN3O/c1-2-3-21-38-32(33(27-15-9-5-10-16-27)36-34(38)28-17-11-6-12-18-28)25-37(23-26-13-7-4-8-14-26)24-29-19-20-30(39)22-31(29)35/h4-5,7-11,13-20,22,39H,2-3,6,12,21,23-25H2,1H3
InChIKeyYJJZLMNHYLWKOG-UHFFFAOYSA-N
XLogP8.65
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.14
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol?
The IUPAC name of 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol (CID 71069197) is 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol.
What is the SMILES notation for 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol?
The canonical SMILES for 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol is CCCCn1c(C2=CCCC=C2)nc(-c2ccccc2)c1CN(Cc1ccccc1)Cc1ccc(O)cc1Cl.
What is the InChIKey of 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol?
The InChIKey is YJJZLMNHYLWKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O/c1-2-3-21-38-32(33(27-15-9-5-10-16-27)36-34(38)28-17-11-6-12-18-28)25-37(23-26-13-7-4-8-14-26)24-29-19-20-30(39)22-31(29)35/h4-5,7-11,13-20,22,39H,2-3,6,12,21,23-25H2,1H3.
What are the key properties of 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol?
4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol has a molecular weight of 538.14 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[(3-butyl-2-cyclohexa-1,5-dien-1-yl-5-phenylimidazol-4-yl)methyl]amino]methyl]-3-chlorophenol is sourced from PubChem (CID 71069197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).