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

C16H26N2O2 — CID 112973500

IUPAC1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
SMILESCc1ccc(C)c(OCCNC(=O)NCCC(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)7-8-17-16(19)18-9-10-20-15-11-13(3)5-6-14(15)4/h5-6,11-12H,7-10H2,1-4H3,(H2,17,18,19)
InChIKeyPTZODTDIWLAFHE-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.03
Rot. Bonds7

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

1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea (PubChem CID 112973500) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
PubChem CID112973500
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
SMILESCc1ccc(C)c(OCCNC(=O)NCCC(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)7-8-17-16(19)18-9-10-20-15-11-13(3)5-6-14(15)4/h5-6,11-12H,7-10H2,1-4H3,(H2,17,18,19)
InChIKeyPTZODTDIWLAFHE-UHFFFAOYSA-N
XLogP3.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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-(2,5-dimethylphenoxy)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 112973495
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-propan-2-yloxyphenyl)urea
CID 112973546
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-methylphenoxy)propanamide
CID 133166083
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973432
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
3-(2,5-dimethylphenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107764
N-(3-aminobutyl)-2-(2,5-dimethylphenoxy)acetamide;hydrochloride
CID 119497986

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea (CID 112973500) is 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea is Cc1ccc(C)c(OCCNC(=O)NCCC(C)C)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea?
The InChIKey is PTZODTDIWLAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)7-8-17-16(19)18-9-10-20-15-11-13(3)5-6-14(15)4/h5-6,11-12H,7-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea?
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea has a molecular weight of 278.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 112973500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).