(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide

C18H26BrNO2 — CID 129383719

IUPAC(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide
SMILESCCCCN(CCCC)C(=O)C[C@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C18H26BrNO2/c1-3-5-12-20(13-6-4-2)17(21)14-16(19)18(22)15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3/t16-/m0/s1
InChIKeyVPLZYYCBJOGENK-INIZCTEOSA-N
MW368.31 g/mol
LogP4.45
Rot. Bonds10

About (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide

(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide (PubChem CID 129383719) has the molecular formula C18H26BrNO2 and a molecular weight of 368.31 g/mol. Its IUPAC name is (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide
PubChem CID129383719
Molecular FormulaC18H26BrNO2
Molecular Weight368.31 g/mol
Exact Mass367.11
IUPAC Name(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide
SMILESCCCCN(CCCC)C(=O)C[C@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C18H26BrNO2/c1-3-5-12-20(13-6-4-2)17(21)14-16(19)18(22)15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3/t16-/m0/s1
InChIKeyVPLZYYCBJOGENK-INIZCTEOSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide
CID 25067893
N,N-dibutyl-4-oxo-4-phenylbutanamide
CID 10684868
benzoic acid;dibutylcarbamic acid
CID 160812669
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
N,N-dibutyl-2-phenoxyacetamide
CID 4074500
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098830
(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate
CID 164677097
N,N-dibutylbenzenecarbothioamide
CID 12716080
N,N-dibutyl-2-(2-hydroxyphenyl)acetamide
CID 78916820
(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
CID 98590199
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide (CID 129383719) is (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide is CCCCN(CCCC)C(=O)C[C@H](Br)C(=O)c1ccccc1.
What is the InChIKey of (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide?
The InChIKey is VPLZYYCBJOGENK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-3-5-12-20(13-6-4-2)17(21)14-16(19)18(22)15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide?
(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide has a molecular weight of 368.31 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 129383719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).