1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea

C16H26N2O2 — CID 112973846

IUPAC1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCOc1cccc(C)c1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-10-17-16(19)18-11-12-20-15-9-7-8-13(2)14(15)3/h7-9H,4-6,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyLZHBKAFLJKHOQR-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.17
Rot. Bonds8

About 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea

1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea (PubChem CID 112973846) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
PubChem CID112973846
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCOc1cccc(C)c1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-10-17-16(19)18-11-12-20-15-9-7-8-13(2)14(15)3/h7-9H,4-6,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyLZHBKAFLJKHOQR-UHFFFAOYSA-N
XLogP3.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.17
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-fluorophenoxy)ethyl]-3-pentylurea
CID 112970219
ethyl N-[2-(2,3-dimethylphenoxy)ethyl]carbamate
CID 113100948
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
1-butyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975433
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 47307518
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100932
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
1-butyl-3-(2-quinolin-8-yloxyethyl)urea
CID 112975943
1-[2-(2,3-dimethylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112973925
N-[2-(2,3-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 51065545

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea?
The IUPAC name of 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea (CID 112973846) is 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea?
The canonical SMILES for 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea is CCCCCNC(=O)NCCOc1cccc(C)c1C.
What is the InChIKey of 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea?
The InChIKey is LZHBKAFLJKHOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-10-17-16(19)18-11-12-20-15-9-7-8-13(2)14(15)3/h7-9H,4-6,10-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea?
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea has a molecular weight of 278.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea is sourced from PubChem (CID 112973846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).