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

C16H26N2O2 — CID 47386745

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
SMILESCc1cc(C)cc(OCCNC(=O)NC(C)C(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-11(2)14(5)18-16(19)17-6-7-20-15-9-12(3)8-13(4)10-15/h8-11,14H,6-7H2,1-5H3,(H2,17,18,19)
InChIKeyLNSANGJCLWLZNW-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.03
Rot. Bonds6

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

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea (PubChem CID 47386745) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
PubChem CID47386745
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
SMILESCc1cc(C)cc(OCCNC(=O)NC(C)C(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-11(2)14(5)18-16(19)17-6-7-20-15-9-12(3)8-13(4)10-15/h8-11,14H,6-7H2,1-5H3,(H2,17,18,19)
InChIKeyLNSANGJCLWLZNW-UHFFFAOYSA-N
XLogP3.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-hydroxypropyl)urea
CID 110904066
1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112973945
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95290068
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea
CID 111338247
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 52743823
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-methylphenoxy)propanamide
CID 133240246
4-amino-N-[2-(3,5-dimethylphenoxy)ethyl]pentanamide;hydrochloride
CID 120561157
1-amino-N-[2-(3,5-dimethylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 83305851
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea (CID 47386745) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea is Cc1cc(C)cc(OCCNC(=O)NC(C)C(C)C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea?
The InChIKey is LNSANGJCLWLZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)14(5)18-16(19)17-6-7-20-15-9-12(3)8-13(4)10-15/h8-11,14H,6-7H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 278.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 47386745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).