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

C22H31Cl2N3O3 — CID 120819680

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)ccc1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C22H29N3O3.2ClH/c1-4-27-19-12-17(21(26)25-11-9-20(23)22(2,3)15-25)7-8-18(19)28-14-16-6-5-10-24-13-16;;/h5-8,10,12-13,20H,4,9,11,14-15,23H2,1-3H3;2*1H
InChIKeyPWSFCJVGARBFCE-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.10
Rot. Bonds6

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

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (PubChem CID 120819680) has the molecular formula C22H31Cl2N3O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
PubChem CID120819680
Molecular FormulaC22H31Cl2N3O3
Molecular Weight456.41 g/mol
Exact Mass455.17
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)ccc1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C22H29N3O3.2ClH/c1-4-27-19-12-17(21(26)25-11-9-20(23)22(2,3)15-25)7-8-18(19)28-14-16-6-5-10-24-13-16;;/h5-8,10,12-13,20H,4,9,11,14-15,23H2,1-3H3;2*1H
InChIKeyPWSFCJVGARBFCE-UHFFFAOYSA-N
XLogP4.10
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-amino-3,3-dimethylpiperidin-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
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124573443
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
CID 120815454
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542506
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
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
[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-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (CID 120819680) is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is CCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)ccc1OCc1cccnc1.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The InChIKey is PWSFCJVGARBFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.2ClH/c1-4-27-19-12-17(21(26)25-11-9-20(23)22(2,3)15-25)7-8-18(19)28-14-16-6-5-10-24-13-16;;/h5-8,10,12-13,20H,4,9,11,14-15,23H2,1-3H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride has a molecular weight of 456.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120819680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).