1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea

C18H21BrN2O2 — CID 108878820

IUPAC1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(Br)c1)Oc1ccccc1C(C)C
InChIInChI=1S/C18H21BrN2O2/c1-12(2)16-9-4-5-10-17(16)23-13(3)20-18(22)21-15-8-6-7-14(19)11-15/h4-13H,1-3H3,(H2,20,21,22)
InChIKeyLBMWPPDQBOQHRF-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.12
Rot. Bonds5

About 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea

1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea (PubChem CID 108878820) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
PubChem CID108878820
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(Br)c1)Oc1ccccc1C(C)C
InChIInChI=1S/C18H21BrN2O2/c1-12(2)16-9-4-5-10-17(16)23-13(3)20-18(22)21-15-8-6-7-14(19)11-15/h4-13H,1-3H3,(H2,20,21,22)
InChIKeyLBMWPPDQBOQHRF-UHFFFAOYSA-N
XLogP5.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]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-bromophenyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871145
1-[1-(2-propan-2-ylphenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108878902
1-[(4-bromophenyl)methyl]-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878923
1-(3-chloro-2-methylphenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878608
1-(4-iodo-2-methylphenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878706
1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108870095
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
1-[1-(2-propan-2-ylphenoxy)ethyl]-3-prop-2-enylurea
CID 108878787
N-(3-bromophenyl)-2-(2-methoxyphenoxy)propanamide
CID 17252166
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea
CID 90339441
1-[2-(3-fluorophenyl)ethyl]-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878931

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea (CID 108878820) is 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea is CC(NC(=O)Nc1cccc(Br)c1)Oc1ccccc1C(C)C.
What is the InChIKey of 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is LBMWPPDQBOQHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-12(2)16-9-4-5-10-17(16)23-13(3)20-18(22)21-15-8-6-7-14(19)11-15/h4-13H,1-3H3,(H2,20,21,22).
What are the key properties of 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 377.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 108878820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).