[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone

C21H26N2O3 — CID 91653986

IUPAC[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N(C)C)C2)c1
InChIInChI=1S/C21H26N2O3/c1-22(2)19-15-23(20(24)16-8-7-11-18(14-16)26-3)13-12-21(19,25)17-9-5-4-6-10-17/h4-11,14,19,25H,12-13,15H2,1-3H3/t19-,21+/m1/s1
InChIKeyGNSIQMYZKSDLOS-CTNGQTDRSA-N
MW354.45 g/mol
LogP2.36
Rot. Bonds4

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

[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 91653986) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID91653986
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N(C)C)C2)c1
InChIInChI=1S/C21H26N2O3/c1-22(2)19-15-23(20(24)16-8-7-11-18(14-16)26-3)13-12-21(19,25)17-9-5-4-6-10-17/h4-11,14,19,25H,12-13,15H2,1-3H3/t19-,21+/m1/s1
InChIKeyGNSIQMYZKSDLOS-CTNGQTDRSA-N
XLogP2.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone (CID 91653986) is [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N(C)C)C2)c1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is GNSIQMYZKSDLOS-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22(2)19-15-23(20(24)16-8-7-11-18(14-16)26-3)13-12-21(19,25)17-9-5-4-6-10-17/h4-11,14,19,25H,12-13,15H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone?
[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 91653986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).