1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea

C18H21BrN2O — CID 3676665

IUPAC1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O/c1-12(2)16-6-4-5-7-17(16)21-18(22)20-13(3)14-8-10-15(19)11-9-14/h4-13H,1-3H3,(H2,20,21,22)
InChIKeyWOIPXODTTDMDGV-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.46
Rot. Bonds4

About 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea

1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 3676665) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
PubChem CID3676665
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O/c1-12(2)16-6-4-5-7-17(16)21-18(22)20-13(3)14-8-10-15(19)11-9-14/h4-13H,1-3H3,(H2,20,21,22)
InChIKeyWOIPXODTTDMDGV-UHFFFAOYSA-N
XLogP5.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(4-fluorophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 47032089
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
CID 3692133
(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 28508833
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 26008081
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 8752279
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea (CID 3676665) is 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is WOIPXODTTDMDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-12(2)16-6-4-5-7-17(16)21-18(22)20-13(3)14-8-10-15(19)11-9-14/h4-13H,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea?
1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 361.28 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 3676665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).