1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one

C18H21N3O — CID 126782984

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
SMILESNCC1CCCCN1C(=O)C=Cc1ccc2ccccc2n1
InChIInChI=1S/C18H21N3O/c19-13-16-6-3-4-12-21(16)18(22)11-10-15-9-8-14-5-1-2-7-17(14)20-15/h1-2,5,7-11,16H,3-4,6,12-13,19H2
InChIKeyOTPZNUKWLABINL-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.59
Rot. Bonds3

About 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one

1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one (PubChem CID 126782984) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
PubChem CID126782984
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
SMILESNCC1CCCCN1C(=O)C=Cc1ccc2ccccc2n1
InChIInChI=1S/C18H21N3O/c19-13-16-6-3-4-12-21(16)18(22)11-10-15-9-8-14-5-1-2-7-17(14)20-15/h1-2,5,7-11,16H,3-4,6,12-13,19H2
InChIKeyOTPZNUKWLABINL-UHFFFAOYSA-N
XLogP2.59
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.59
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

1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 126779902
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848307
(E)-1-(2-methylpiperazin-1-yl)-3-quinolin-2-ylprop-2-en-1-one
CID 129009156
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 126778667
1-(2-methylpiperidin-1-yl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 71903618
1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
CID 11538566
1-[3-(methylaminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one;hydrochloride
CID 126789910
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848316
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one (CID 126782984) is 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one is NCC1CCCCN1C(=O)C=Cc1ccc2ccccc2n1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
The InChIKey is OTPZNUKWLABINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-13-16-6-3-4-12-21(16)18(22)11-10-15-9-8-14-5-1-2-7-17(14)20-15/h1-2,5,7-11,16H,3-4,6,12-13,19H2.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one has a molecular weight of 295.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 126782984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).