4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one

C30H31NO2 — CID 69183077

IUPAC4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one
SMILESCc1cccc(C2C(CC=CC(=O)c3ccccc3)CNCC2C(=O)c2ccccc2)c1C
InChIInChI=1S/C30H31NO2/c1-21-11-9-17-26(22(21)2)29-25(16-10-18-28(32)23-12-5-3-6-13-23)19-31-20-27(29)30(33)24-14-7-4-8-15-24/h3-15,17-18,25,27,29,31H,16,19-20H2,1-2H3
InChIKeyLKSUBPQPDFLAKN-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.93
Rot. Bonds7

About 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one

4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one (PubChem CID 69183077) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one
PubChem CID69183077
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one
SMILESCc1cccc(C2C(CC=CC(=O)c3ccccc3)CNCC2C(=O)c2ccccc2)c1C
InChIInChI=1S/C30H31NO2/c1-21-11-9-17-26(22(21)2)29-25(16-10-18-28(32)23-12-5-3-6-13-23)19-31-20-27(29)30(33)24-14-7-4-8-15-24/h3-15,17-18,25,27,29,31H,16,19-20H2,1-2H3
InChIKeyLKSUBPQPDFLAKN-UHFFFAOYSA-N
XLogP5.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-phenylmethanone
CID 16725568
1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
CID 16725440
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
4-benzoylpyrrolidine-3-carboxylic acid
CID 3573006
[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
CID 173119869
[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone
CID 87729558
(Z)-1-phenylpent-2-en-1-one
CID 91998885
(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972027
(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
CID 11596131
5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
CID 69174513

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one?
The IUPAC name of 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one (CID 69183077) is 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one.
What is the SMILES notation for 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one?
The canonical SMILES for 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one is Cc1cccc(C2C(CC=CC(=O)c3ccccc3)CNCC2C(=O)c2ccccc2)c1C.
What is the InChIKey of 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one?
The InChIKey is LKSUBPQPDFLAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-21-11-9-17-26(22(21)2)29-25(16-10-18-28(32)23-12-5-3-6-13-23)19-31-20-27(29)30(33)24-14-7-4-8-15-24/h3-15,17-18,25,27,29,31H,16,19-20H2,1-2H3.
What are the key properties of 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one?
4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one has a molecular weight of 437.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 69183077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).