5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one

C20H22BrNO2 — CID 122621996

IUPAC5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC(CBr)C2c2ccccc2)cc1
InChIInChI=1S/C20H22BrNO2/c1-24-18-10-7-15(8-11-18)14-22-19(23)12-9-17(13-21)20(22)16-5-3-2-4-6-16/h2-8,10-11,17,20H,9,12-14H2,1H3
InChIKeyLLKQQGGQHCVNBN-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.57
Rot. Bonds5

About 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one

5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one (PubChem CID 122621996) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
PubChem CID122621996
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC(CBr)C2c2ccccc2)cc1
InChIInChI=1S/C20H22BrNO2/c1-24-18-10-7-15(8-11-18)14-22-19(23)12-9-17(13-21)20(22)16-5-3-2-4-6-16/h2-8,10-11,17,20H,9,12-14H2,1H3
InChIKeyLLKQQGGQHCVNBN-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-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

(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 46237312
(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135013
3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154983171
(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154598200
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one?
The IUPAC name of 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one (CID 122621996) is 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one.
What is the SMILES notation for 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one?
The canonical SMILES for 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one is COc1ccc(CN2C(=O)CCC(CBr)C2c2ccccc2)cc1.
What is the InChIKey of 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one?
The InChIKey is LLKQQGGQHCVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-24-18-10-7-15(8-11-18)14-22-19(23)12-9-17(13-21)20(22)16-5-3-2-4-6-16/h2-8,10-11,17,20H,9,12-14H2,1H3.
What are the key properties of 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one?
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one has a molecular weight of 388.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one is sourced from PubChem (CID 122621996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).