1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea

C16H26N2O3 — CID 111338247

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C16H26N2O3/c1-4-5-14(19)11-18-16(20)17-6-7-21-15-9-12(2)8-13(3)10-15/h8-10,14,19H,4-7,11H2,1-3H3,(H2,17,18,20)
InChIKeyLTVIJWUXZMRYKV-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.14
Rot. Bonds8

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea (PubChem CID 111338247) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea
PubChem CID111338247
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C16H26N2O3/c1-4-5-14(19)11-18-16(20)17-6-7-21-15-9-12(2)8-13(3)10-15/h8-10,14,19H,4-7,11H2,1-3H3,(H2,17,18,20)
InChIKeyLTVIJWUXZMRYKV-UHFFFAOYSA-N
XLogP2.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112973945
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-hydroxypropyl)urea
CID 110904066
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
CID 47386745
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 52743823
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-propylurea
CID 112975595
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylpentanamide
CID 119746790
4-amino-N-[2-(3,5-dimethylphenoxy)ethyl]pentanamide;hydrochloride
CID 120561157
1-propyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974537
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(furan-2-ylmethyl)urea
CID 112973955
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99830440

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea (CID 111338247) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea is CCCC(O)CNC(=O)NCCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea?
The InChIKey is LTVIJWUXZMRYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-5-14(19)11-18-16(20)17-6-7-21-15-9-12(2)8-13(3)10-15/h8-10,14,19H,4-7,11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea has a molecular weight of 294.39 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea is sourced from PubChem (CID 111338247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).