1-[1-(methylamino)ethyl]-1,4-diazepan-2-one

C8H17N3O — CID 115102166

IUPAC1-[1-(methylamino)ethyl]-1,4-diazepan-2-one
SMILESCNC(C)N1CCCNCC1=O
InChIInChI=1S/C8H17N3O/c1-7(9-2)11-5-3-4-10-6-8(11)12/h7,9-10H,3-6H2,1-2H3
InChIKeyGTEBTIQJPUJUHA-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.63
Rot. Bonds2

About 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one

1-[1-(methylamino)ethyl]-1,4-diazepan-2-one (PubChem CID 115102166) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[1-(methylamino)ethyl]-1,4-diazepan-2-one
PubChem CID115102166
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1-[1-(methylamino)ethyl]-1,4-diazepan-2-one
SMILESCNC(C)N1CCCNCC1=O
InChIInChI=1S/C8H17N3O/c1-7(9-2)11-5-3-4-10-6-8(11)12/h7,9-10H,3-6H2,1-2H3
InChIKeyGTEBTIQJPUJUHA-UHFFFAOYSA-N
XLogP-0.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-1,4-diazocan-2-one
CID 117016136
1-butan-2-ylpiperazin-2-one;hydrobromide
CID 141488903
1-(2-hydroxy-3-methylbutyl)-1,4-diazepan-2-one
CID 130495524
1-ethenyl-3-[1-(methylamino)ethyl]imidazolidin-2-one
CID 18626817
2-(2-oxopiperazin-1-yl)-N-propan-2-ylacetamide
CID 62311797
1-propan-2-yl-1,4-diazepane-2,7-dione
CID 155459957
1-(1-piperidin-3-ylethyl)piperidin-2-one
CID 43523151
1-(1-cyclohexylpropyl)piperazin-2-one
CID 64566211
N-ethyl-2-(2-oxo-1,4-diazepan-1-yl)acetamide
CID 65362324
1-piperidin-4-yl-1,4-diazepan-2-one
CID 89310976
1-[(4Z)-hepta-4,6-dien-2-yl]piperazin-2-one
CID 138483667
1-phenyl-1,4-diazepan-2-one
CID 69457460

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one (CID 115102166) is 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one is CNC(C)N1CCCNCC1=O.
What is the InChIKey of 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one?
The InChIKey is GTEBTIQJPUJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-7(9-2)11-5-3-4-10-6-8(11)12/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one?
1-[1-(methylamino)ethyl]-1,4-diazepan-2-one has a molecular weight of 171.24 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methylamino)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 115102166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).