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

C20H27Cl2N3O3 — CID 119484480

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCCOc1cc(C(=O)N2CCC(CN)C2)ccc1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-2-25-19-10-17(20(24)23-9-7-15(11-21)13-23)5-6-18(19)26-14-16-4-3-8-22-12-16;;/h3-6,8,10,12,15H,2,7,9,11,13-14,21H2,1H3;2*1H
InChIKeyJUUNHWWYSZWOJN-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.32
Rot. Bonds7

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

[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (PubChem CID 119484480) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
PubChem CID119484480
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCCOc1cc(C(=O)N2CCC(CN)C2)ccc1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-2-25-19-10-17(20(24)23-9-7-15(11-21)13-23)5-6-18(19)26-14-16-4-3-8-22-12-16;;/h3-6,8,10,12,15H,2,7,9,11,13-14,21H2,1H3;2*1H
InChIKeyJUUNHWWYSZWOJN-UHFFFAOYSA-N
XLogP3.32
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
[(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
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119410481
N-(1-acetylpiperidin-4-yl)-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 30837796
2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 119483987
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (CID 119484480) is [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is CCOc1cc(C(=O)N2CCC(CN)C2)ccc1OCc1cccnc1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The InChIKey is JUUNHWWYSZWOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2ClH/c1-2-25-19-10-17(20(24)23-9-7-15(11-21)13-23)5-6-18(19)26-14-16-4-3-8-22-12-16;;/h3-6,8,10,12,15H,2,7,9,11,13-14,21H2,1H3;2*1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119484480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).