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

C14H21N3O — CID 56990750

IUPAC3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
SMILESNCC=CCc1c(CN2CCCC2)cc[nH]c1=O
InChIInChI=1S/C14H21N3O/c15-7-2-1-5-13-12(6-8-16-14(13)18)11-17-9-3-4-10-17/h1-2,6,8H,3-5,7,9-11,15H2,(H,16,18)
InChIKeyZAFNVEPSUOBQMA-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.03
Rot. Bonds5

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

3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one (PubChem CID 56990750) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
PubChem CID56990750
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
SMILESNCC=CCc1c(CN2CCCC2)cc[nH]c1=O
InChIInChI=1S/C14H21N3O/c15-7-2-1-5-13-12(6-8-16-14(13)18)11-17-9-3-4-10-17/h1-2,6,8H,3-5,7,9-11,15H2,(H,16,18)
InChIKeyZAFNVEPSUOBQMA-UHFFFAOYSA-N
XLogP1.03
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
CID 135308034
6-methyl-1H,2H,3H,5H,6H-pyrrolo[2,3-c]pyridin-5-one
CID 71758441
1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 126802784
1,2,3,5-Tetrahydro-6H-pyrrolo(3,2-c)pyridin-6-one
CID 12863119
3-(Prop-2-en-1-yl)pyridin-2(1H)-one
CID 21941169
4-(3-Fluoropyrrolidin-3-yl)-1-methylpyridin-2-one
CID 168981862
5-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-pyridin-2-one
CID 172281734
3-fluoro-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-pyridin-2-one
CID 172281986
5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
CID 175920225
5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
CID 175920273
5-(pyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 9899071
1-[3-(Ethylamino)propyl]-3-propan-2-ylpyridin-2-one
CID 20605489

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one (CID 56990750) is 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one is NCC=CCc1c(CN2CCCC2)cc[nH]c1=O.
What is the InChIKey of 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The InChIKey is ZAFNVEPSUOBQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-7-2-1-5-13-12(6-8-16-14(13)18)11-17-9-3-4-10-17/h1-2,6,8H,3-5,7,9-11,15H2,(H,16,18).
What are the key properties of 3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.03, 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-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 56990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).