1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea

C18H21BrN2O — CID 74636274

IUPAC1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea
SMILESCC(NC(=O)NCCCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O/c1-14(16-11-5-6-12-17(16)19)21-18(22)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2,20,21,22)
InChIKeyIPUFJSSQHXUYCB-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.44
Rot. Bonds6

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

1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea (PubChem CID 74636274) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea
PubChem CID74636274
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea
SMILESCC(NC(=O)NCCCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O/c1-14(16-11-5-6-12-17(16)19)21-18(22)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2,20,21,22)
InChIKeyIPUFJSSQHXUYCB-UHFFFAOYSA-N
XLogP4.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-bromophenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 41134387
N-benzyl-3-[1-(2-bromophenyl)ethylcarbamoylamino]-N-methylpropanamide
CID 86879791
1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973181
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 33252364
1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36520752
3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
CID 61205206
1-[1-(2-bromophenyl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103914
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
2-amino-N-[1-(2-bromophenyl)ethyl]-3-phenylpropanamide
CID 43701793
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51181201
1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878945

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea (CID 74636274) is 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea is CC(NC(=O)NCCCc1ccccc1)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea?
The InChIKey is IPUFJSSQHXUYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-14(16-11-5-6-12-17(16)19)21-18(22)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea?
1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea has a molecular weight of 361.28 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 74636274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).