3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one

C16H25N3O — CID 57247906

IUPAC3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
SMILESCC1CCCN(Cc2cc[nH]c(=O)c2CC=CCN)C1
InChIInChI=1S/C16H25N3O/c1-13-5-4-10-19(11-13)12-14-7-9-18-16(20)15(14)6-2-3-8-17/h2-3,7,9,13H,4-6,8,10-12,17H2,1H3,(H,18,20)
InChIKeySBCWKOAUBYWANV-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.66
Rot. Bonds5

About 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one

3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one (PubChem CID 57247906) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
PubChem CID57247906
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
SMILESCC1CCCN(Cc2cc[nH]c(=O)c2CC=CCN)C1
InChIInChI=1S/C16H25N3O/c1-13-5-4-10-19(11-13)12-14-7-9-18-16(20)15(14)6-2-3-8-17/h2-3,7,9,13H,4-6,8,10-12,17H2,1H3,(H,18,20)
InChIKeySBCWKOAUBYWANV-UHFFFAOYSA-N
XLogP1.66
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one (CID 57247906) is 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one is CC1CCCN(Cc2cc[nH]c(=O)c2CC=CCN)C1.
What is the InChIKey of 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
The InChIKey is SBCWKOAUBYWANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-5-4-10-19(11-13)12-14-7-9-18-16(20)15(14)6-2-3-8-17/h2-3,7,9,13H,4-6,8,10-12,17H2,1H3,(H,18,20).
What are the key properties of 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one has a molecular weight of 275.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-2-enyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 57247906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).