2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone

C21H32N2O3 — CID 91910146

IUPAC2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(C3CCNC3)CC2)cc1OCC
InChIInChI=1S/C21H32N2O3/c1-3-25-19-6-5-16(13-20(19)26-4-2)14-21(24)23-11-8-17(9-12-23)18-7-10-22-15-18/h5-6,13,17-18,22H,3-4,7-12,14-15H2,1-2H3
InChIKeyBXPIDSWEICLKOV-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.87
Rot. Bonds7

About 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone

2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone (PubChem CID 91910146) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
PubChem CID91910146
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(C3CCNC3)CC2)cc1OCC
InChIInChI=1S/C21H32N2O3/c1-3-25-19-6-5-16(13-20(19)26-4-2)14-21(24)23-11-8-17(9-12-23)18-7-10-22-15-18/h5-6,13,17-18,22H,3-4,7-12,14-15H2,1-2H3
InChIKeyBXPIDSWEICLKOV-UHFFFAOYSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone (CID 91910146) is 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone is CCOc1ccc(CC(=O)N2CCC(C3CCNC3)CC2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
The InChIKey is BXPIDSWEICLKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-3-25-19-6-5-16(13-20(19)26-4-2)14-21(24)23-11-8-17(9-12-23)18-7-10-22-15-18/h5-6,13,17-18,22H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone has a molecular weight of 360.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 91910146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).