1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone

C21H23NO2 — CID 110394612

IUPAC1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
SMILESCc1ccc(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H23NO2/c1-16-9-11-18(12-10-16)21(24)19-8-5-13-22(15-19)20(23)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKeyRLOJISKLSXDPOS-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.66
Rot. Bonds4

About 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone

1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 110394612) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
PubChem CID110394612
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
SMILESCc1ccc(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H23NO2/c1-16-9-11-18(12-10-16)21(24)19-8-5-13-22(15-19)20(23)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKeyRLOJISKLSXDPOS-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110289396
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
(3S)-N-(2,5-dimethylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 51937253
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
1-(3-benzoylpiperidin-1-yl)-3-methylbutan-1-one
CID 110394462
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527
1-[3-(4-methylbenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110394634
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
N-cycloheptyl-N-methyl-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607775

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone (CID 110394612) is 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone is Cc1ccc(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is RLOJISKLSXDPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16-9-11-18(12-10-16)21(24)19-8-5-13-22(15-19)20(23)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3.
What are the key properties of 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone?
1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 321.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 110394612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).