(4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate

C21H23NO3 — CID 154100404

IUPAC(4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate
SMILESCC(=O)OC1(C(=O)c2ccccc2)CCN(C)CC1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-16(23)25-21(20(24)18-11-7-4-8-12-18)13-14-22(2)15-19(21)17-9-5-3-6-10-17/h3-12,19H,13-15H2,1-2H3
InChIKeyPYNBGTIFODDTRW-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.29
Rot. Bonds4

About (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate

(4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate (PubChem CID 154100404) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate.

Molecular Properties

Compound Name(4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate
PubChem CID154100404
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate
SMILESCC(=O)OC1(C(=O)c2ccccc2)CCN(C)CC1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-16(23)25-21(20(24)18-11-7-4-8-12-18)13-14-22(2)15-19(21)17-9-5-3-6-10-17/h3-12,19H,13-15H2,1-2H3
InChIKeyPYNBGTIFODDTRW-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-4-hydroxy-1,3-dimethylpiperidin-4-yl]-phenylmethanone
CID 7377398
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride
CID 138399166
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
benzoic acid;1,4-dimethylpiperazine
CID 166460840
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
[6-benzamido-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 19071812
(4-methyl-5-phenyl-1,3-dioxolan-4-yl)-phenylmethanone
CID 19878484
(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-phenylmethanone
CID 67286105
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417
1-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-2-phenylethane-1,2-dione
CID 97453749

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate?
The IUPAC name of (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate (CID 154100404) is (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate.
What is the SMILES notation for (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate?
The canonical SMILES for (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate is CC(=O)OC1(C(=O)c2ccccc2)CCN(C)CC1c1ccccc1.
What is the InChIKey of (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate?
The InChIKey is PYNBGTIFODDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16(23)25-21(20(24)18-11-7-4-8-12-18)13-14-22(2)15-19(21)17-9-5-3-6-10-17/h3-12,19H,13-15H2,1-2H3.
What are the key properties of (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate?
(4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate has a molecular weight of 337.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-1-methyl-3-phenylpiperidin-4-yl) acetate is sourced from PubChem (CID 154100404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).