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

C20H30N2O3 — CID 119999371

IUPAC(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1OCC
InChIInChI=1S/C20H30N2O3/c1-3-24-18-8-7-16(14-19(18)25-4-2)20(23)22-12-9-15(10-13-22)17-6-5-11-21-17/h7-8,14-15,17,21H,3-6,9-13H2,1-2H3
InChIKeyQLBRVIAVKSZBFC-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.09
Rot. Bonds6

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

(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 119999371) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID119999371
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1OCC
InChIInChI=1S/C20H30N2O3/c1-3-24-18-8-7-16(14-19(18)25-4-2)20(23)22-12-9-15(10-13-22)17-6-5-11-21-17/h7-8,14-15,17,21H,3-6,9-13H2,1-2H3
InChIKeyQLBRVIAVKSZBFC-UHFFFAOYSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 119999371) is (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is CCOc1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is QLBRVIAVKSZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-24-18-8-7-16(14-19(18)25-4-2)20(23)22-12-9-15(10-13-22)17-6-5-11-21-17/h7-8,14-15,17,21H,3-6,9-13H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 346.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 119999371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).