2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one

C23H29NO2 — CID 102462865

IUPAC2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one
SMILESCN(C)C(C(=O)c1ccccc1)C(C)(C)COC/C=C/c1ccccc1
InChIInChI=1S/C23H29NO2/c1-23(2,18-26-17-11-14-19-12-7-5-8-13-19)22(24(3)4)21(25)20-15-9-6-10-16-20/h5-16,22H,17-18H2,1-4H3/b14-11+
InChIKeyYNKXCGHLJXSMOE-SDNWHVSQSA-N
MW351.49 g/mol
LogP4.56
Rot. Bonds9

About 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one

2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one (PubChem CID 102462865) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one
PubChem CID102462865
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one
SMILESCN(C)C(C(=O)c1ccccc1)C(C)(C)COC/C=C/c1ccccc1
InChIInChI=1S/C23H29NO2/c1-23(2,18-26-17-11-14-19-12-7-5-8-13-19)22(24(3)4)21(25)20-15-9-6-10-16-20/h5-16,22H,17-18H2,1-4H3/b14-11+
InChIKeyYNKXCGHLJXSMOE-SDNWHVSQSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
CID 70686302
2-methyl-1-(3-phenylprop-2-enoxy)butan-2-amine
CID 77047305
N,2,2-trimethyl-3-(3-phenylprop-2-enoxy)propan-1-amine
CID 79627884
1-[(E)-3-phenylprop-2-enoxy]propan-2-yl acetate
CID 59099845
2,2-dimethyl-3-(3-phenylprop-2-enoxy)-N-propan-2-ylpropan-1-amine
CID 79627713
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
1-(3-phenylprop-2-enoxy)propan-2-ol
CID 70377991
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one?
The IUPAC name of 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one (CID 102462865) is 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one.
What is the SMILES notation for 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one?
The canonical SMILES for 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one is CN(C)C(C(=O)c1ccccc1)C(C)(C)COC/C=C/c1ccccc1.
What is the InChIKey of 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one?
The InChIKey is YNKXCGHLJXSMOE-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H29NO2/c1-23(2,18-26-17-11-14-19-12-7-5-8-13-19)22(24(3)4)21(25)20-15-9-6-10-16-20/h5-16,22H,17-18H2,1-4H3/b14-11+.
What are the key properties of 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one?
2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3,3-dimethyl-1-phenyl-4-[(E)-3-phenylprop-2-enoxy]butan-1-one is sourced from PubChem (CID 102462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).