(2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide

C22H26N2O2 — CID 11100215

IUPAC(2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide
SMILESCCC(C(=O)/C(=C/N(C)C)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-4-19(18-13-9-6-10-14-18)21(25)20(16-24(2)3)22(26)23-15-17-11-7-5-8-12-17/h5-14,16,19H,4,15H2,1-3H3,(H,23,26)/b20-16-
InChIKeyXIUYGDWZUSDYDA-SILNSSARSA-N
MW350.46 g/mol
LogP3.51
Rot. Bonds8

About (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide

(2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide (PubChem CID 11100215) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide
PubChem CID11100215
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide
SMILESCCC(C(=O)/C(=C/N(C)C)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-4-19(18-13-9-6-10-14-18)21(25)20(16-24(2)3)22(26)23-15-17-11-7-5-8-12-17/h5-14,16,19H,4,15H2,1-3H3,(H,23,26)/b20-16-
InChIKeyXIUYGDWZUSDYDA-SILNSSARSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-oxo-4-phenylbutanamide
CID 347385
4-benzoyl-N,N-diethylbenzamide
CID 755990
4-[(3-Acetyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10596575
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-(1-phenylethyl)benzamide
CID 89581602
2-methyl-N-(2-methylbenzyl)benzamide
CID 881366
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905
N1,2-dibenzyl-N3-hydroxymalonamide
CID 10709191
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-acetylbenzamide hydrochloride
CID 14096776
N-(4-Propylaminobutyl)-4-biphenylcarboxamide
CID 25139331
N-(4-Dipropylaminobutyl)-4-biphenylcarboxamide
CID 25139332
N-[3-(cyclohexylmethylamino)-3-oxopropyl]benzamide
CID 2553782
N-[(4-methylphenyl)methyl]-2-phenylbutanamide
CID 2890018

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide?
The IUPAC name of (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide (CID 11100215) is (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide.
What is the SMILES notation for (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide?
The canonical SMILES for (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide is CCC(C(=O)/C(=C/N(C)C)C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide?
The InChIKey is XIUYGDWZUSDYDA-SILNSSARSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-19(18-13-9-6-10-14-18)21(25)20(16-24(2)3)22(26)23-15-17-11-7-5-8-12-17/h5-14,16,19H,4,15H2,1-3H3,(H,23,26)/b20-16-.
What are the key properties of (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide?
(2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide has a molecular weight of 350.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-2-(dimethylaminomethylidene)-3-oxo-4-phenylhexanamide is sourced from PubChem (CID 11100215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).