1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

C16H22N2O2 — CID 126772039

IUPAC1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-2-20-15-8-5-13(6-9-15)7-10-16(19)18-11-3-4-14(17)12-18/h5-10,14H,2-4,11-12,17H2,1H3
InChIKeyKZFANCNVNVFHDM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.05
Rot. Bonds4

About 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 126772039) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID126772039
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-2-20-15-8-5-13(6-9-15)7-10-16(19)18-11-3-4-14(17)12-18/h5-10,14H,2-4,11-12,17H2,1H3
InChIKeyKZFANCNVNVFHDM-UHFFFAOYSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(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
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 126772039) is 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCCC(N)C2)cc1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is KZFANCNVNVFHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-15-8-5-13(6-9-15)7-10-16(19)18-11-3-4-14(17)12-18/h5-10,14H,2-4,11-12,17H2,1H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 126772039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).