[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone

C21H27N3O3 — CID 124573443

IUPAC[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
SMILESCCOc1cc(C(=O)N2CCCC[C@H]2CN)ccc1OCc1cccnc1
InChIInChI=1S/C21H27N3O3/c1-2-26-20-12-17(21(25)24-11-4-3-7-18(24)13-22)8-9-19(20)27-15-16-6-5-10-23-14-16/h5-6,8-10,12,14,18H,2-4,7,11,13,15,22H2,1H3/t18-/m0/s1
InChIKeyARTYEQNZOGLLAK-SFHVURJKSA-N
MW369.47 g/mol
LogP3.01
Rot. Bonds7

About [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone

[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone (PubChem CID 124573443) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
PubChem CID124573443
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
SMILESCCOc1cc(C(=O)N2CCCC[C@H]2CN)ccc1OCc1cccnc1
InChIInChI=1S/C21H27N3O3/c1-2-26-20-12-17(21(25)24-11-4-3-7-18(24)13-22)8-9-19(20)27-15-16-6-5-10-23-14-16/h5-6,8-10,12,14,18H,2-4,7,11,13,15,22H2,1H3/t18-/m0/s1
InChIKeyARTYEQNZOGLLAK-SFHVURJKSA-N
XLogP3.01
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 39688623
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
[2-(aminomethyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119633406
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone (CID 124573443) is [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone is CCOc1cc(C(=O)N2CCCC[C@H]2CN)ccc1OCc1cccnc1.
What is the InChIKey of [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone?
The InChIKey is ARTYEQNZOGLLAK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-26-20-12-17(21(25)24-11-4-3-7-18(24)13-22)8-9-19(20)27-15-16-6-5-10-23-14-16/h5-6,8-10,12,14,18H,2-4,7,11,13,15,22H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone?
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone has a molecular weight of 369.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 124573443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).