2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone

C21H30N2O4 — CID 50846653

IUPAC2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCCC(COc2cccc(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C21H30N2O4/c1-2-26-16-20(24)23-12-6-7-17(14-23)15-27-19-9-5-8-18(13-19)21(25)22-10-3-4-11-22/h5,8-9,13,17H,2-4,6-7,10-12,14-16H2,1H3
InChIKeyXOBXTTMTJAZRQL-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.58
Rot. Bonds7

About 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone

2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 50846653) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID50846653
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCCC(COc2cccc(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C21H30N2O4/c1-2-26-16-20(24)23-12-6-7-17(14-23)15-27-19-9-5-8-18(13-19)21(25)22-10-3-4-11-22/h5,8-9,13,17H,2-4,6-7,10-12,14-16H2,1H3
InChIKeyXOBXTTMTJAZRQL-UHFFFAOYSA-N
XLogP2.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
1-[(3R)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 92900742
[(2S)-oxolan-2-yl]-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900914
[(2S)-oxolan-2-yl]-[(3R)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 92900912
4-[(3S)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900771
N-cyclopropyl-3-[[(3S)-1-propanoylpiperidin-3-yl]methoxy]benzamide
CID 92901036
[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846654
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone (CID 50846653) is 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCCC(COc2cccc(C(=O)N3CCCC3)c2)C1.
What is the InChIKey of 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is XOBXTTMTJAZRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-26-16-20(24)23-12-6-7-17(14-23)15-27-19-9-5-8-18(13-19)21(25)22-10-3-4-11-22/h5,8-9,13,17H,2-4,6-7,10-12,14-16H2,1H3.
What are the key properties of 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone?
2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 374.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 50846653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).