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

C16H27N3O — CID 57032547

IUPAC3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
SMILESCC1CCCN(Cc2cc[nH]c(=O)c2CCCCN)C1
InChIInChI=1S/C16H27N3O/c1-13-5-4-10-19(11-13)12-14-7-9-18-16(20)15(14)6-2-3-8-17/h7,9,13H,2-6,8,10-12,17H2,1H3,(H,18,20)
InChIKeyMTFSBIYKZRQIBY-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.89
Rot. Bonds6

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

3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one (PubChem CID 57032547) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
PubChem CID57032547
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
SMILESCC1CCCN(Cc2cc[nH]c(=O)c2CCCCN)C1
InChIInChI=1S/C16H27N3O/c1-13-5-4-10-19(11-13)12-14-7-9-18-16(20)15(14)6-2-3-8-17/h7,9,13H,2-6,8,10-12,17H2,1H3,(H,18,20)
InChIKeyMTFSBIYKZRQIBY-UHFFFAOYSA-N
XLogP1.89
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-methylpiperidin-1-yl)methyl]furan-2-yl]methanamine
CID 62438898
N'-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]hexane-1,6-diamine
CID 83960954
7-[(3-methylpiperidin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine-5-carboxamide
CID 175929813
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 1367404
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
[5-[(3-methylpiperidin-1-yl)methyl]furan-2-yl]methanamine
CID 62438530

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one (CID 57032547) is 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one is CC1CCCN(Cc2cc[nH]c(=O)c2CCCCN)C1.
What is the InChIKey of 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
The InChIKey is MTFSBIYKZRQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13-5-4-10-19(11-13)12-14-7-9-18-16(20)15(14)6-2-3-8-17/h7,9,13H,2-6,8,10-12,17H2,1H3,(H,18,20).
What are the key properties of 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one?
3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one has a molecular weight of 277.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 57032547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).