1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one

C22H28N2O2 — CID 87053339

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCc2ccccc2)CC[C@]1(O)c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-23(2)20-17-24(21(25)14-13-18-9-5-3-6-10-18)16-15-22(20,26)19-11-7-4-8-12-19/h3-12,20,26H,13-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyPAZRTUZMICCCJD-IRLDBZIGSA-N
MW352.48 g/mol
LogP2.67
Rot. Bonds5

About 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one

1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 87053339) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one
PubChem CID87053339
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCc2ccccc2)CC[C@]1(O)c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-23(2)20-17-24(21(25)14-13-18-9-5-3-6-10-18)16-15-22(20,26)19-11-7-4-8-12-19/h3-12,20,26H,13-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyPAZRTUZMICCCJD-IRLDBZIGSA-N
XLogP2.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one (CID 87053339) is 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one is CN(C)[C@@H]1CN(C(=O)CCc2ccccc2)CC[C@]1(O)c1ccccc1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PAZRTUZMICCCJD-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-23(2)20-17-24(21(25)14-13-18-9-5-3-6-10-18)16-15-22(20,26)19-11-7-4-8-12-19/h3-12,20,26H,13-17H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 87053339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).