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

C16H22N2O — CID 82042424

IUPAC(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)N2CCC(N)CC2)cc1
InChIInChI=1S/C16H22N2O/c1-2-13-3-5-14(6-4-13)7-8-16(19)18-11-9-15(17)10-12-18/h3-8,15H,2,9-12,17H2,1H3/b8-7+
InChIKeyNVVCBVSTSDLCNB-BQYQJAHWSA-N
MW258.37 g/mol
LogP2.21
Rot. Bonds3

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

(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one (PubChem CID 82042424) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
PubChem CID82042424
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)N2CCC(N)CC2)cc1
InChIInChI=1S/C16H22N2O/c1-2-13-3-5-14(6-4-13)7-8-16(19)18-11-9-15(17)10-12-18/h3-8,15H,2,9-12,17H2,1H3/b8-7+
InChIKeyNVVCBVSTSDLCNB-BQYQJAHWSA-N
XLogP2.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706428
1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one;hydrochloride
CID 119374555
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
(E)-3-(4-ethylphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115875148

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one (CID 82042424) is (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one is CCc1ccc(/C=C/C(=O)N2CCC(N)CC2)cc1.
What is the InChIKey of (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one?
The InChIKey is NVVCBVSTSDLCNB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-13-3-5-14(6-4-13)7-8-16(19)18-11-9-15(17)10-12-18/h3-8,15H,2,9-12,17H2,1H3/b8-7+.
What are the key properties of (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one?
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 82042424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).