1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone

C22H25Cl2NO2 — CID 143806526

IUPAC1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCCC1CCN(C(=O)C(OC)c2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2NO2/c1-3-15-11-12-25(14-18(15)17-9-10-19(23)20(24)13-17)22(26)21(27-2)16-7-5-4-6-8-16/h4-10,13,15,18,21H,3,11-12,14H2,1-2H3/t15?,18-,21?/m0/s1
InChIKeyUMFYCSFEDSGPKO-GFBDMGBSSA-N
MW406.35 g/mol
LogP5.72
Rot. Bonds5

About 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone

1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 143806526) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID143806526
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC Name1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCCC1CCN(C(=O)C(OC)c2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2NO2/c1-3-15-11-12-25(14-18(15)17-9-10-19(23)20(24)13-17)22(26)21(27-2)16-7-5-4-6-8-16/h4-10,13,15,18,21H,3,11-12,14H2,1-2H3/t15?,18-,21?/m0/s1
InChIKeyUMFYCSFEDSGPKO-GFBDMGBSSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone (CID 143806526) is 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone is CCC1CCN(C(=O)C(OC)c2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is UMFYCSFEDSGPKO-GFBDMGBSSA-N. The full InChI is InChI=1S/C22H25Cl2NO2/c1-3-15-11-12-25(14-18(15)17-9-10-19(23)20(24)13-17)22(26)21(27-2)16-7-5-4-6-8-16/h4-10,13,15,18,21H,3,11-12,14H2,1-2H3/t15?,18-,21?/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone?
1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 406.35 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dichlorophenyl)-4-ethylpiperidin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 143806526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).