3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one

C14H23N3O — CID 57052437

IUPAC3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
SMILESNCCCCc1c(CN2CCCC2)cc[nH]c1=O
InChIInChI=1S/C14H23N3O/c15-7-2-1-5-13-12(6-8-16-14(13)18)11-17-9-3-4-10-17/h6,8H,1-5,7,9-11,15H2,(H,16,18)
InChIKeyNEIUWVOPNPPMLU-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.25
Rot. Bonds6

About 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one

3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one (PubChem CID 57052437) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
PubChem CID57052437
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
SMILESNCCCCc1c(CN2CCCC2)cc[nH]c1=O
InChIInChI=1S/C14H23N3O/c15-7-2-1-5-13-12(6-8-16-14(13)18)11-17-9-3-4-10-17/h6,8H,1-5,7,9-11,15H2,(H,16,18)
InChIKeyNEIUWVOPNPPMLU-UHFFFAOYSA-N
XLogP1.25
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one (CID 57052437) is 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one is NCCCCc1c(CN2CCCC2)cc[nH]c1=O.
What is the InChIKey of 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The InChIKey is NEIUWVOPNPPMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c15-7-2-1-5-13-12(6-8-16-14(13)18)11-17-9-3-4-10-17/h6,8H,1-5,7,9-11,15H2,(H,16,18).
What are the key properties of 3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
3-(4-aminobutyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one has a molecular weight of 249.36 g/mol, XLogP of 1.25, 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-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 57052437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).