4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol

C35H44ClN3O — CID 69325706

IUPAC4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol
SMILESCCCCN(Cc1cc(C(C)(C)C)ccc1O)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C35H44ClN3O/c1-6-8-21-38(24-28-23-29(35(3,4)5)17-20-32(28)40)25-31-33(26-15-18-30(36)19-16-26)37-34(39(31)22-9-7-2)27-13-11-10-12-14-27/h10-20,23,40H,6-9,21-22,24-25H2,1-5H3
InChIKeyPDOVZLAIELGPTA-UHFFFAOYSA-N
MW558.21 g/mol
LogP9.48
Rot. Bonds12

About 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol

4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol (PubChem CID 69325706) has the molecular formula C35H44ClN3O and a molecular weight of 558.21 g/mol. Its IUPAC name is 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol
PubChem CID69325706
Molecular FormulaC35H44ClN3O
Molecular Weight558.21 g/mol
Exact Mass557.32
IUPAC Name4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol
SMILESCCCCN(Cc1cc(C(C)(C)C)ccc1O)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C35H44ClN3O/c1-6-8-21-38(24-28-23-29(35(3,4)5)17-20-32(28)40)25-31-33(26-15-18-30(36)19-16-26)37-34(39(31)22-9-7-2)27-13-11-10-12-14-27/h10-20,23,40H,6-9,21-22,24-25H2,1-5H3
InChIKeyPDOVZLAIELGPTA-UHFFFAOYSA-N
XLogP9.48
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.21
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 69326085
N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine
CID 69326957
N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326065
[2-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]phenyl]methanol
CID 69326594
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]butan-1-amine
CID 69326948
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine
CID 69325801
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 18438522
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine
CID 69325596
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,4-difluorophenyl)methyl]butan-1-amine
CID 69327348
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]butan-1-amine
CID 69325538
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,5-dichloro-4-methoxyphenyl)methyl]butan-1-amine
CID 18438310
N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
CID 69326705

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol (CID 69325706) is 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol is CCCCN(Cc1cc(C(C)(C)C)ccc1O)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol?
The InChIKey is PDOVZLAIELGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O/c1-6-8-21-38(24-28-23-29(35(3,4)5)17-20-32(28)40)25-31-33(26-15-18-30(36)19-16-26)37-34(39(31)22-9-7-2)27-13-11-10-12-14-27/h10-20,23,40H,6-9,21-22,24-25H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol?
4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol has a molecular weight of 558.21 g/mol, XLogP of 9.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[butyl-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]amino]methyl]phenol is sourced from PubChem (CID 69325706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).