N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide

C21H24BrNO2 — CID 13154497

IUPACN,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)C(Br)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H24BrNO2/c1-21(2,3)19(24)18(22)20(25)23(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyCSCIJLCNFKXKOD-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.59
Rot. Bonds6

About N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide

N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide (PubChem CID 13154497) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide
PubChem CID13154497
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC NameN,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)C(Br)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H24BrNO2/c1-21(2,3)19(24)18(22)20(25)23(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyCSCIJLCNFKXKOD-UHFFFAOYSA-N
XLogP4.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.59
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

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CID 112779733
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
(2R)-N,N-dibenzyl-5-hydroxy-2-methylpentanamide
CID 155444836
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
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CID 167500740

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide (CID 13154497) is N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide is CC(C)(C)C(=O)C(Br)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide?
The InChIKey is CSCIJLCNFKXKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-21(2,3)19(24)18(22)20(25)23(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3.
What are the key properties of N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide?
N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide has a molecular weight of 402.33 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 13154497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).