1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one

C12H20N2O — CID 79879745

IUPAC1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCC(N)C(C)C1
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-12(15)14-8-7-11(13)10(2)9-14/h3-6,10-11H,7-9,13H2,1-2H3
InChIKeyISORDOUMTFCKJF-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.31
Rot. Bonds2

About 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one

1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 79879745) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
PubChem CID79879745
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCC(N)C(C)C1
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-12(15)14-8-7-11(13)10(2)9-14/h3-6,10-11H,7-9,13H2,1-2H3
InChIKeyISORDOUMTFCKJF-UHFFFAOYSA-N
XLogP1.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.31
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
(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
CID 82234986
(3S,4S)-4-amino-3-methylpiperidine-1-carboxylic acid
CID 146402119
(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 81119200
1-(4-amino-3-methylpiperidin-1-yl)ethanone;hydrochloride
CID 71757060
(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 60957495
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
(4-amino-3-methylpiperidin-1-yl)-cyclobutylmethanone
CID 79867706
1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
CID 79036612
(4-amino-3-methylpiperidin-1-yl)-cycloheptylmethanone
CID 79868589
(4-amino-3-methylpiperidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 79879328
1-(4-amino-2-methylpiperidin-1-yl)hexa-2,4-dien-1-one
CID 115282591

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one (CID 79879745) is 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCC(N)C(C)C1.
What is the InChIKey of 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is ISORDOUMTFCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-5-6-12(15)14-8-7-11(13)10(2)9-14/h3-6,10-11H,7-9,13H2,1-2H3.
What are the key properties of 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one?
1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 208.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 79879745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).