1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one

C17H29N3O2 — CID 145317118

IUPAC1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCC(N(C)CCC(=O)N2CCC2)CC1
InChIInChI=1S/C17H29N3O2/c1-14(2)13-17(22)20-11-5-15(6-12-20)18(3)10-7-16(21)19-8-4-9-19/h15H,1,4-13H2,2-3H3
InChIKeyWMQNDIWYMILTHK-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.50
Rot. Bonds6

About 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one

1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one (PubChem CID 145317118) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one
PubChem CID145317118
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCC(N(C)CCC(=O)N2CCC2)CC1
InChIInChI=1S/C17H29N3O2/c1-14(2)13-17(22)20-11-5-15(6-12-20)18(3)10-7-16(21)19-8-4-9-19/h15H,1,4-13H2,2-3H3
InChIKeyWMQNDIWYMILTHK-UHFFFAOYSA-N
XLogP1.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one with MolForge

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Related Compounds

1-(azetidin-1-yl)-3-methylbut-3-en-1-one
CID 155738166
3-[methyl-(4-methylcyclohexyl)amino]-1-piperidin-1-ylpropan-1-one
CID 60500884
3-[cyclopentyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 62543081
3-[cyclohexyl(methyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980278
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
CID 130627645
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
ethyl 1-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyl]piperidine-4-carboxylate
CID 110838688
3-[(4-ethylcyclohexyl)-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980779
3-[2-(dimethylamino)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013258
1-(4-acetylpiperazin-1-yl)-3-(dimethylamino)propan-1-one
CID 110603330
tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
CID 53467781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one?
The IUPAC name of 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one (CID 145317118) is 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one is C=C(C)CC(=O)N1CCC(N(C)CCC(=O)N2CCC2)CC1.
What is the InChIKey of 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one?
The InChIKey is WMQNDIWYMILTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14(2)13-17(22)20-11-5-15(6-12-20)18(3)10-7-16(21)19-8-4-9-19/h15H,1,4-13H2,2-3H3.
What are the key properties of 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one?
1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one has a molecular weight of 307.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 145317118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).