1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride

C14H26ClN3O2 — CID 119418070

IUPAC1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCCNCC1)N1CCCC1=O.Cl
InChIInChI=1S/C14H25N3O2.ClH/c1-11(2)13(17-9-3-5-12(17)18)14(19)16-8-4-6-15-7-10-16;/h11,13,15H,3-10H2,1-2H3;1H
InChIKeyKJRYKAFMXHCOIW-UHFFFAOYSA-N
MW303.83 g/mol
LogP0.88
Rot. Bonds3

About 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride

1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride (PubChem CID 119418070) has the molecular formula C14H26ClN3O2 and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
PubChem CID119418070
Molecular FormulaC14H26ClN3O2
Molecular Weight303.83 g/mol
Exact Mass303.17
IUPAC Name1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCCNCC1)N1CCCC1=O.Cl
InChIInChI=1S/C14H25N3O2.ClH/c1-11(2)13(17-9-3-5-12(17)18)14(19)16-8-4-6-15-7-10-16;/h11,13,15H,3-10H2,1-2H3;1H
InChIKeyKJRYKAFMXHCOIW-UHFFFAOYSA-N
XLogP0.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride with MolForge

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Related Compounds

1-[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one
CID 110921329
1-(4-oxo-4-piperazin-1-ylbutan-2-yl)pyrrolidin-2-one
CID 82511193
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
CID 119402338
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-piperidin-4-ylbutanamide
CID 119389775
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119415773
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 120813668
1-[(2R)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-one
CID 95302662
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-piperidin-3-ylethyl)butanamide;hydrochloride
CID 119558817
benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
CID 170063561
(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119925291
N-[2-(ethylamino)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 119508806

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride (CID 119418070) is 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride is CC(C)C(C(=O)N1CCCNCC1)N1CCCC1=O.Cl.
What is the InChIKey of 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride?
The InChIKey is KJRYKAFMXHCOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.ClH/c1-11(2)13(17-9-3-5-12(17)18)14(19)16-8-4-6-15-7-10-16;/h11,13,15H,3-10H2,1-2H3;1H.
What are the key properties of 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride?
1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119418070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).