1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea

C17H28N2O3 — CID 111454636

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea
SMILESCc1cccc(C)c1OCCNC(=O)NCC(C)CC(C)O
InChIInChI=1S/C17H28N2O3/c1-12(10-15(4)20)11-19-17(21)18-8-9-22-16-13(2)6-5-7-14(16)3/h5-7,12,15,20H,8-11H2,1-4H3,(H2,18,19,21)
InChIKeyILCFBJXSRUBNRZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.39
Rot. Bonds8

About 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea

1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea (PubChem CID 111454636) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea
PubChem CID111454636
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea
SMILESCc1cccc(C)c1OCCNC(=O)NCC(C)CC(C)O
InChIInChI=1S/C17H28N2O3/c1-12(10-15(4)20)11-19-17(21)18-8-9-22-16-13(2)6-5-7-14(16)3/h5-7,12,15,20H,8-11H2,1-4H3,(H2,18,19,21)
InChIKeyILCFBJXSRUBNRZ-UHFFFAOYSA-N
XLogP2.39
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)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-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
CID 108881582
1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 111453932
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111455573
ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108881896
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504976
2-amino-N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylpentanamide;hydrochloride
CID 119734945
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973326
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 112973291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea (CID 111454636) is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea is Cc1cccc(C)c1OCCNC(=O)NCC(C)CC(C)O.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea?
The InChIKey is ILCFBJXSRUBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(10-15(4)20)11-19-17(21)18-8-9-22-16-13(2)6-5-7-14(16)3/h5-7,12,15,20H,8-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea?
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea has a molecular weight of 308.42 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea is sourced from PubChem (CID 111454636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).