(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one

C11H18N2O — CID 82234986

IUPAC(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCCC(N)C1
InChIInChI=1S/C11H18N2O/c1-2-3-4-7-11(14)13-8-5-6-10(12)9-13/h2-4,7,10H,5-6,8-9,12H2,1H3/b3-2+,7-4+
InChIKeyOQYMDGNIFIPDCK-AOGGBPEJSA-N
MW194.28 g/mol
LogP1.07
Rot. Bonds2

About (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 82234986) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
PubChem CID82234986
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCCC(N)C1
InChIInChI=1S/C11H18N2O/c1-2-3-4-7-11(14)13-8-5-6-10(12)9-13/h2-4,7,10H,5-6,8-9,12H2,1H3/b3-2+,7-4+
InChIKeyOQYMDGNIFIPDCK-AOGGBPEJSA-N
XLogP1.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 81469862
(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 81119200
1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
CID 79879745
1-(3-aminopiperidin-1-yl)-3-methylbut-2-en-1-one
CID 61295908
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587549
1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one
CID 77015507
(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 60957495
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one
CID 131234158
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one (CID 82234986) is (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCCC(N)C1.
What is the InChIKey of (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is OQYMDGNIFIPDCK-AOGGBPEJSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-3-4-7-11(14)13-8-5-6-10(12)9-13/h2-4,7,10H,5-6,8-9,12H2,1H3/b3-2+,7-4+.
What are the key properties of (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 194.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 82234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).