1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea

C21H28N2O2 — CID 86973264

IUPAC1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea
SMILESCC(NC(=O)NCCCc1ccc(O)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(21(2,3)18-9-5-4-6-10-18)23-20(25)22-15-7-8-17-11-13-19(24)14-12-17/h4-6,9-14,16,24H,7-8,15H2,1-3H3,(H2,22,23,25)
InChIKeyCPWRBXMYFGLRCQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.99
Rot. Bonds7

About 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea

1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea (PubChem CID 86973264) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea
PubChem CID86973264
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea
SMILESCC(NC(=O)NCCCc1ccc(O)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(21(2,3)18-9-5-4-6-10-18)23-20(25)22-15-7-8-17-11-13-19(24)14-12-17/h4-6,9-14,16,24H,7-8,15H2,1-3H3,(H2,22,23,25)
InChIKeyCPWRBXMYFGLRCQ-UHFFFAOYSA-N
XLogP3.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-hydroxyphenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111428407
3-hydroxy-N-[3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide
CID 110025454
1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973181
3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
CID 61205206
1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111428404
4-[6-methyl-6-phenyl-5-(2-phenylpropan-2-yl)heptyl]phenol
CID 66866176
N-[3-(4-hydroxyphenyl)propyl]-4-methyl-3-phenylpentanamide
CID 86972858
1-[2-(2-fluorophenyl)-2-methylpropyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973255
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
4-[4-methyl-4-phenyl-3-(2-phenylpropan-2-yl)pentyl]phenol
CID 66867219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea?
The IUPAC name of 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea (CID 86973264) is 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea is CC(NC(=O)NCCCc1ccc(O)cc1)C(C)(C)c1ccccc1.
What is the InChIKey of 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea?
The InChIKey is CPWRBXMYFGLRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16(21(2,3)18-9-5-4-6-10-18)23-20(25)22-15-7-8-17-11-13-19(24)14-12-17/h4-6,9-14,16,24H,7-8,15H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea?
1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea has a molecular weight of 340.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea is sourced from PubChem (CID 86973264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).