(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone

C22H26ClNO4 — CID 86971306

IUPAC(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCCC(COc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H26ClNO4/c1-3-27-21-19(23)12-17(13-20(21)26-2)22(25)24-11-7-8-16(14-24)15-28-18-9-5-4-6-10-18/h4-6,9-10,12-13,16H,3,7-8,11,14-15H2,1-2H3
InChIKeyLYONDBBUQOAMAU-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.68
Rot. Bonds7

About (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone

(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone (PubChem CID 86971306) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
PubChem CID86971306
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCCC(COc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H26ClNO4/c1-3-27-21-19(23)12-17(13-20(21)26-2)22(25)24-11-7-8-16(14-24)15-28-18-9-5-4-6-10-18/h4-6,9-10,12-13,16H,3,7-8,11,14-15H2,1-2H3
InChIKeyLYONDBBUQOAMAU-UHFFFAOYSA-N
XLogP4.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
[2-(ethylamino)pyrimidin-5-yl]-[(3R)-3-(phenoxymethyl)piperidin-1-yl]methanone
CID 97156064
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone (CID 86971306) is (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone is CCOc1c(Cl)cc(C(=O)N2CCCC(COc3ccccc3)C2)cc1OC.
What is the InChIKey of (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The InChIKey is LYONDBBUQOAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-3-27-21-19(23)12-17(13-20(21)26-2)22(25)24-11-7-8-16(14-24)15-28-18-9-5-4-6-10-18/h4-6,9-10,12-13,16H,3,7-8,11,14-15H2,1-2H3.
What are the key properties of (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone?
(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone has a molecular weight of 403.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86971306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).