1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone

C21H25NO3 — CID 95888911

IUPAC1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
SMILESCOc1cc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)ccc1O
InChIInChI=1S/C21H25NO3/c1-25-21-13-17(9-10-19(21)23)14-22-11-5-8-18(15-22)20(24)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,18,23H,5,8,11-12,14-15H2,1H3/t18-/m0/s1
InChIKeyGCZWCHNFQGSANV-SFHVURJKSA-N
MW339.44 g/mol
LogP3.42
Rot. Bonds6

About 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone

1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone (PubChem CID 95888911) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
PubChem CID95888911
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
SMILESCOc1cc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)ccc1O
InChIInChI=1S/C21H25NO3/c1-25-21-13-17(9-10-19(21)23)14-22-11-5-8-18(15-22)20(24)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,18,23H,5,8,11-12,14-15H2,1H3/t18-/m0/s1
InChIKeyGCZWCHNFQGSANV-SFHVURJKSA-N
XLogP3.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone with MolForge

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Related Compounds

(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
1-[1-[[3-(2-aminoethyl)phenyl]methyl]piperidin-3-yl]-2-phenylethanone
CID 56888327
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[1-(1H-indol-5-ylmethyl)piperidin-3-yl]-2-phenylethanone
CID 56903614
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone (CID 95888911) is 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone is COc1cc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)ccc1O.
What is the InChIKey of 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone?
The InChIKey is GCZWCHNFQGSANV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO3/c1-25-21-13-17(9-10-19(21)23)14-22-11-5-8-18(15-22)20(24)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,18,23H,5,8,11-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone?
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone has a molecular weight of 339.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone is sourced from PubChem (CID 95888911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).