1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea

C16H26N2O3 — CID 111428404

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCC(C)(C)C(O)CNC(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)14(20)11-18-15(21)17-10-4-5-12-6-8-13(19)9-7-12/h6-9,14,19-20H,4-5,10-11H2,1-3H3,(H2,17,18,21)
InChIKeyWDQKKAHBVIJSRN-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.03
Rot. Bonds6

About 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea

1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea (PubChem CID 111428404) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea
PubChem CID111428404
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCC(C)(C)C(O)CNC(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)14(20)11-18-15(21)17-10-4-5-12-6-8-13(19)9-7-12/h6-9,14,19-20H,4-5,10-11H2,1-3H3,(H2,17,18,21)
InChIKeyWDQKKAHBVIJSRN-UHFFFAOYSA-N
XLogP2.03
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-[3-(4-hydroxyphenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111428407
1-[3-(4-hydroxyphenyl)propyl]-3-(3-methyl-3-phenylbutan-2-yl)urea
CID 86973264
1-[2-(2-fluorophenyl)-2-methylpropyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973255
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
1-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea;N-methylmethanamine
CID 145230148
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 91262549
N-dodecyl-N'-[3-(4-hydroxyphenyl)propyl]oxamide
CID 19597062
1-(1-acetylpiperidin-4-yl)-3-[3-(4-hydroxyphenyl)propyl]urea
CID 69241812

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea (CID 111428404) is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea is CC(C)(C)C(O)CNC(=O)NCCCc1ccc(O)cc1.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is WDQKKAHBVIJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)14(20)11-18-15(21)17-10-4-5-12-6-8-13(19)9-7-12/h6-9,14,19-20H,4-5,10-11H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea?
1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 294.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 111428404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).