1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one

C21H23NO2 — CID 175053988

IUPAC1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCNCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO2/c1-16(2)14-20(23)12-13-22-15-17-8-10-19(11-9-17)21(24)18-6-4-3-5-7-18/h3-11,14,22H,12-13,15H2,1-2H3
InChIKeyGZAKEPHLDBGKFK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.93
Rot. Bonds8

About 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one

1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one (PubChem CID 175053988) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one
PubChem CID175053988
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCNCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO2/c1-16(2)14-20(23)12-13-22-15-17-8-10-19(11-9-17)21(24)18-6-4-3-5-7-18/h3-11,14,22H,12-13,15H2,1-2H3
InChIKeyGZAKEPHLDBGKFK-UHFFFAOYSA-N
XLogP3.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone
CID 155133296
[4-[4-[(pent-3-enylamino)methyl]phenyl]phenyl]-phenylmethanone
CID 67853321
3-[(4-acetylphenyl)methylamino]-1-phenylpropan-1-one
CID 71326148
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
CID 89097101
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
cobalt(2+);diphenylmethanone
CID 19033779
[4-(benzylamino)phenyl]-phenylmethanone
CID 11208443
diphenylmethanone;propanal
CID 159329764
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
4-[[(3-amino-3-oxopropyl)amino]methyl]benzamide
CID 43420714

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one?
The IUPAC name of 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one (CID 175053988) is 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one.
What is the SMILES notation for 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one?
The canonical SMILES for 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one is CC(C)=CC(=O)CCNCc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one?
The InChIKey is GZAKEPHLDBGKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(2)14-20(23)12-13-22-15-17-8-10-19(11-9-17)21(24)18-6-4-3-5-7-18/h3-11,14,22H,12-13,15H2,1-2H3.
What are the key properties of 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one?
1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one has a molecular weight of 321.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzoylphenyl)methylamino]-5-methylhex-4-en-3-one is sourced from PubChem (CID 175053988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).