3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea

C31H42N4O2 — CID 10029043

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(O)cc1)CC1(c2cn(C)cn2)CCCCC1
InChIInChI=1S/C31H42N4O2/c1-22(2)26-10-9-11-27(23(3)4)29(26)33-30(37)35(18-24-12-14-25(36)15-13-24)20-31(16-7-6-8-17-31)28-19-34(5)21-32-28/h9-15,19,21-23,36H,6-8,16-18,20H2,1-5H3,(H,33,37)
InChIKeyJQHWGARIUUSLRX-UHFFFAOYSA-N
MW502.70 g/mol
LogP7.31
Rot. Bonds8

About 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea (PubChem CID 10029043) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea
PubChem CID10029043
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(O)cc1)CC1(c2cn(C)cn2)CCCCC1
InChIInChI=1S/C31H42N4O2/c1-22(2)26-10-9-11-27(23(3)4)29(26)33-30(37)35(18-24-12-14-25(36)15-13-24)20-31(16-7-6-8-17-31)28-19-34(5)21-32-28/h9-15,19,21-23,36H,6-8,16-18,20H2,1-5H3,(H,33,37)
InChIKeyJQHWGARIUUSLRX-UHFFFAOYSA-N
XLogP7.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea (CID 10029043) is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(O)cc1)CC1(c2cn(C)cn2)CCCCC1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea?
The InChIKey is JQHWGARIUUSLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-22(2)26-10-9-11-27(23(3)4)29(26)33-30(37)35(18-24-12-14-25(36)15-13-24)20-31(16-7-6-8-17-31)28-19-34(5)21-32-28/h9-15,19,21-23,36H,6-8,16-18,20H2,1-5H3,(H,33,37).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea has a molecular weight of 502.70 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(1-methylimidazol-4-yl)cyclohexyl]methyl]urea is sourced from PubChem (CID 10029043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).