3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one

C15H23N3O — CID 57191454

IUPAC3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one
SMILESNCCCCc1c(CC2CC=CCN2)cc[nH]c1=O
InChIInChI=1S/C15H23N3O/c16-8-3-1-6-14-12(7-10-18-15(14)19)11-13-5-2-4-9-17-13/h2,4,7,10,13,17H,1,3,5-6,8-9,11,16H2,(H,18,19)
InChIKeyCBMQGQQQESHOKU-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.12
Rot. Bonds6

About 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one

3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one (PubChem CID 57191454) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one
PubChem CID57191454
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one
SMILESNCCCCc1c(CC2CC=CCN2)cc[nH]c1=O
InChIInChI=1S/C15H23N3O/c16-8-3-1-6-14-12(7-10-18-15(14)19)11-13-5-2-4-9-17-13/h2,4,7,10,13,17H,1,3,5-6,8-9,11,16H2,(H,18,19)
InChIKeyCBMQGQQQESHOKU-UHFFFAOYSA-N
XLogP1.12
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one (CID 57191454) is 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one is NCCCCc1c(CC2CC=CCN2)cc[nH]c1=O.
What is the InChIKey of 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one?
The InChIKey is CBMQGQQQESHOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c16-8-3-1-6-14-12(7-10-18-15(14)19)11-13-5-2-4-9-17-13/h2,4,7,10,13,17H,1,3,5-6,8-9,11,16H2,(H,18,19).
What are the key properties of 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one?
3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one has a molecular weight of 261.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 57191454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).