2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride

C16H22ClN3O3 — CID 126781826

IUPAC2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
SMILESCl.NC(=O)COc1ccc(C=CC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C16H21N3O3.ClH/c17-13-2-1-9-19(10-13)16(21)8-5-12-3-6-14(7-4-12)22-11-15(18)20;/h3-8,13H,1-2,9-11,17H2,(H2,18,20);1H
InChIKeyONJJLWORJJTDOG-UHFFFAOYSA-N
MW339.82 g/mol
LogP0.94
Rot. Bonds5

About 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride

2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride (PubChem CID 126781826) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
PubChem CID126781826
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
SMILESCl.NC(=O)COc1ccc(C=CC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C16H21N3O3.ClH/c17-13-2-1-9-19(10-13)16(21)8-5-12-3-6-14(7-4-12)22-11-15(18)20;/h3-8,13H,1-2,9-11,17H2,(H2,18,20);1H
InChIKeyONJJLWORJJTDOG-UHFFFAOYSA-N
XLogP0.94
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
CID 95585648
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride (CID 126781826) is 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride is Cl.NC(=O)COc1ccc(C=CC(=O)N2CCCC(N)C2)cc1.
What is the InChIKey of 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride?
The InChIKey is ONJJLWORJJTDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c17-13-2-1-9-19(10-13)16(21)8-5-12-3-6-14(7-4-12)22-11-15(18)20;/h3-8,13H,1-2,9-11,17H2,(H2,18,20);1H.
What are the key properties of 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride?
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 126781826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).