N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide

C18H17BrClNO2 — CID 135072358

IUPACN-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide
SMILESCC(=O)C(C)(Br)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClNO2/c1-13(22)18(2,19)17(23)21(12-14-6-4-3-5-7-14)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3
InChIKeyQCOQTDVCIIFWOM-UHFFFAOYSA-N
MW394.70 g/mol
LogP4.62
Rot. Bonds5

About N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide

N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide (PubChem CID 135072358) has the molecular formula C18H17BrClNO2 and a molecular weight of 394.70 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide
PubChem CID135072358
Molecular FormulaC18H17BrClNO2
Molecular Weight394.70 g/mol
Exact Mass393.01
IUPAC NameN-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide
SMILESCC(=O)C(C)(Br)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClNO2/c1-13(22)18(2,19)17(23)21(12-14-6-4-3-5-7-14)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3
InChIKeyQCOQTDVCIIFWOM-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(4-chlorophenyl)carbamate
CID 57352330
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
CID 10968829
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
N'-benzyl-N-(4-chlorophenyl)-N'-phenyloxamide
CID 108516639
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826
(4-aminophenyl)-benzylcarbamic acid
CID 69046621
2-(N-acetyl-3-chloroanilino)-N-benzyl-N-phenylacetamide
CID 113171437
N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline
CID 10947665
2-chloro-N-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 39443965
3-acetamido-N-benzyl-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 134012020

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide?
The IUPAC name of N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide (CID 135072358) is N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide.
What is the SMILES notation for N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide?
The canonical SMILES for N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide is CC(=O)C(C)(Br)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide?
The InChIKey is QCOQTDVCIIFWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO2/c1-13(22)18(2,19)17(23)21(12-14-6-4-3-5-7-14)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3.
What are the key properties of N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide?
N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide has a molecular weight of 394.70 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide is sourced from PubChem (CID 135072358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).