1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one

C12H21N3O2 — CID 104596776

IUPAC1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one
SMILESCC1(C(=O)N2CCNC(=O)CC2)CCCCN1
InChIInChI=1S/C12H21N3O2/c1-12(5-2-3-6-14-12)11(17)15-8-4-10(16)13-7-9-15/h14H,2-9H2,1H3,(H,13,16)
InChIKeyYWFGQTRQEWVKIE-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.13
Rot. Bonds1

About 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one

1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 104596776) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one
PubChem CID104596776
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one
SMILESCC1(C(=O)N2CCNC(=O)CC2)CCCCN1
InChIInChI=1S/C12H21N3O2/c1-12(5-2-3-6-14-12)11(17)15-8-4-10(16)13-7-9-15/h14H,2-9H2,1H3,(H,13,16)
InChIKeyYWFGQTRQEWVKIE-UHFFFAOYSA-N
XLogP-0.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-(2-methylpiperidin-2-yl)methanone
CID 126980517
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methylpiperidin-2-yl)methanone
CID 104597039
1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one
CID 63003205
4-(2-methylpiperidine-2-carbonyl)piperazine-2,6-dione
CID 113430865
1-(5-oxo-1,4-diazepane-1-carbonyl)cyclopentane-1-carbonitrile
CID 62046426
1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one
CID 55227834
(3-hydroxyazetidin-1-yl)-(2-methylpiperidin-2-yl)methanone
CID 107217478
(2-methylpiperidin-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 104596814
(2-methylpiperidin-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114536777
1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one
CID 56821181
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-(2-methylpiperidin-2-yl)methanone
CID 104596862
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-methylpiperidin-2-yl)methanone
CID 104596766

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one (CID 104596776) is 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one is CC1(C(=O)N2CCNC(=O)CC2)CCCCN1.
What is the InChIKey of 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is YWFGQTRQEWVKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(5-2-3-6-14-12)11(17)15-8-4-10(16)13-7-9-15/h14H,2-9H2,1H3,(H,13,16).
What are the key properties of 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one?
1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 239.32 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 104596776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).