3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea

C12H15BrN2O2 — CID 106441584

IUPAC3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea
SMILESCC(=O)c1cccc(NC(=O)N(C)CCBr)c1
InChIInChI=1S/C12H15BrN2O2/c1-9(16)10-4-3-5-11(8-10)14-12(17)15(2)7-6-13/h3-5,8H,6-7H2,1-2H3,(H,14,17)
InChIKeyRQAUXLHSYDBSNJ-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.75
Rot. Bonds4

About 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea

3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea (PubChem CID 106441584) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea
PubChem CID106441584
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea
SMILESCC(=O)c1cccc(NC(=O)N(C)CCBr)c1
InChIInChI=1S/C12H15BrN2O2/c1-9(16)10-4-3-5-11(8-10)14-12(17)15(2)7-6-13/h3-5,8H,6-7H2,1-2H3,(H,14,17)
InChIKeyRQAUXLHSYDBSNJ-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)-1-methyl-1-pentylurea
CID 61347402
3-(3-acetylphenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47364374
1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
CID 106441564
3-(3-acetylphenyl)-1,1-bis(2-hydroxyethyl)urea
CID 61347604
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-(3-acetylphenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 61346260
N'-(3-acetylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 108515008
1-(2-bromoethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441619
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea?
The IUPAC name of 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea (CID 106441584) is 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea.
What is the SMILES notation for 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea?
The canonical SMILES for 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea is CC(=O)c1cccc(NC(=O)N(C)CCBr)c1.
What is the InChIKey of 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea?
The InChIKey is RQAUXLHSYDBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-9(16)10-4-3-5-11(8-10)14-12(17)15(2)7-6-13/h3-5,8H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea?
3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea has a molecular weight of 299.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea is sourced from PubChem (CID 106441584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).