1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea

C16H26N2O2 — CID 108881582

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCC(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)11-18-16(19)17-9-6-10-20-15-13(3)7-5-8-14(15)4/h5,7-8,12H,6,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyJAUMROFTWVQHCX-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.03
Rot. Bonds7

About 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea

1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea (PubChem CID 108881582) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
PubChem CID108881582
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCC(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)11-18-16(19)17-9-6-10-20-15-13(3)7-5-8-14(15)4/h5,7-8,12H,6,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyJAUMROFTWVQHCX-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-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111454636
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108881896
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108881561
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 86883297
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108881837
N-[3-(2,6-dimethylphenoxy)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 86948250
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108881813

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea (CID 108881582) is 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea is Cc1cccc(C)c1OCCCNC(=O)NCC(C)C.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea?
The InChIKey is JAUMROFTWVQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)11-18-16(19)17-9-6-10-20-15-13(3)7-5-8-14(15)4/h5,7-8,12H,6,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea?
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)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-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 108881582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).