1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea

C18H29BrN2O3 — CID 108881958

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O3/c1-18(2,3)14-7-8-16(15(19)13-14)24-12-6-10-21-17(22)20-9-5-11-23-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,20,21,22)
InChIKeyHHBUFXBLHPYNAW-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.85
Rot. Bonds9

About 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea (PubChem CID 108881958) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
PubChem CID108881958
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O3/c1-18(2,3)14-7-8-16(15(19)13-14)24-12-6-10-21-17(22)20-9-5-11-23-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,20,21,22)
InChIKeyHHBUFXBLHPYNAW-UHFFFAOYSA-N
XLogP3.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
CID 108882202
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
CID 108881928
2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid
CID 108881984
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
CID 108882096

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea (CID 108881958) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea?
The InChIKey is HHBUFXBLHPYNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-18(2,3)14-7-8-16(15(19)13-14)24-12-6-10-21-17(22)20-9-5-11-23-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea has a molecular weight of 401.35 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 108881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).