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

C15H24N2O2 — CID 112973945

IUPAC1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
SMILESCCCCNC(=O)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C15H24N2O2/c1-4-5-6-16-15(18)17-7-8-19-14-10-12(2)9-13(3)11-14/h9-11H,4-8H2,1-3H3,(H2,16,17,18)
InChIKeyVAVBDTOPKBZBBM-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.78
Rot. Bonds7

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

1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea (PubChem CID 112973945) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
PubChem CID112973945
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
SMILESCCCCNC(=O)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C15H24N2O2/c1-4-5-6-16-15(18)17-7-8-19-14-10-12(2)9-13(3)11-14/h9-11H,4-8H2,1-3H3,(H2,16,17,18)
InChIKeyVAVBDTOPKBZBBM-UHFFFAOYSA-N
XLogP2.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.78
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-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea
CID 111338247
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
CID 47386745
1-butyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972940
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 52743823
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-propylurea
CID 112975595
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylpentanamide
CID 119746790
1-propyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974537
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea (CID 112973945) is 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea is CCCCNC(=O)NCCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
The InChIKey is VAVBDTOPKBZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-5-6-16-15(18)17-7-8-19-14-10-12(2)9-13(3)11-14/h9-11H,4-8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea?
1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea has a molecular weight of 264.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).