1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea

C20H25ClN2O2 — CID 108883554

IUPAC1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCOc2ccccc2Cl)cc1
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)15-9-11-16(12-10-15)23-19(24)22-13-6-14-25-18-8-5-4-7-17(18)21/h4-5,7-12H,6,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyJYWQPBWUEFHQFQ-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.23
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea

1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea (PubChem CID 108883554) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
PubChem CID108883554
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCOc2ccccc2Cl)cc1
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)15-9-11-16(12-10-15)23-19(24)22-13-6-14-25-18-8-5-4-7-17(18)21/h4-5,7-12H,6,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyJYWQPBWUEFHQFQ-UHFFFAOYSA-N
XLogP5.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]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-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[3-(2-chlorophenoxy)propyl]-3-(2,4,6-trimethylphenyl)urea
CID 108883413
1-[3-(2-chlorophenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108883342
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331
1-(4-amino-3-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882764
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893
1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108883517

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea (CID 108883554) is 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea is CC(C)(C)c1ccc(NC(=O)NCCCOc2ccccc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea?
The InChIKey is JYWQPBWUEFHQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-20(2,3)15-9-11-16(12-10-15)23-19(24)22-13-6-14-25-18-8-5-4-7-17(18)21/h4-5,7-12H,6,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea?
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea has a molecular weight of 360.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea is sourced from PubChem (CID 108883554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).