(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride

C20H27Cl2N3O3 — CID 119374059

IUPAC(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCCOc1cc(C(=O)N2CCC(N)CC2)ccc1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-2-25-19-12-16(20(24)23-10-7-17(21)8-11-23)5-6-18(19)26-14-15-4-3-9-22-13-15;;/h3-6,9,12-13,17H,2,7-8,10-11,14,21H2,1H3;2*1H
InChIKeyNRFRCYFKZOVZEQ-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.47
Rot. Bonds6

About (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride

(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (PubChem CID 119374059) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
PubChem CID119374059
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCCOc1cc(C(=O)N2CCC(N)CC2)ccc1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-2-25-19-12-16(20(24)23-10-7-17(21)8-11-23)5-6-18(19)26-14-15-4-3-9-22-13-15;;/h3-6,9,12-13,17H,2,7-8,10-11,14,21H2,1H3;2*1H
InChIKeyNRFRCYFKZOVZEQ-UHFFFAOYSA-N
XLogP3.47
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124573443
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542506
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
N-(1-acetylpiperidin-4-yl)-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 30837796
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 39688623

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (CID 119374059) is (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is CCOc1cc(C(=O)N2CCC(N)CC2)ccc1OCc1cccnc1.Cl.Cl.
What is the InChIKey of (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The InChIKey is NRFRCYFKZOVZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2ClH/c1-2-25-19-12-16(20(24)23-10-7-17(21)8-11-23)5-6-18(19)26-14-15-4-3-9-22-13-15;;/h3-6,9,12-13,17H,2,7-8,10-11,14,21H2,1H3;2*1H.
What are the key properties of (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119374059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).