1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea

C11H13BrN2O2 — CID 117235576

IUPAC1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
SMILESCC(=O)CNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2/c1-8(15)6-13-11(16)14-7-9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKeyJOVVJQJGVZNJEB-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.84
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea

1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea (PubChem CID 117235576) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
PubChem CID117235576
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
SMILESCC(=O)CNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2/c1-8(15)6-13-11(16)14-7-9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKeyJOVVJQJGVZNJEB-UHFFFAOYSA-N
XLogP1.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
4-bromo-N-(2-oxopropyl)benzamide
CID 64997331
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
CID 75382274
2-[[(4-bromophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65218363
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
CID 145068790
1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 24640870
1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111506072
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea (CID 117235576) is 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea is CC(=O)CNC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea?
The InChIKey is JOVVJQJGVZNJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-8(15)6-13-11(16)14-7-9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H2,13,14,16).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea?
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea has a molecular weight of 285.14 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea is sourced from PubChem (CID 117235576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).