ethane;6-ethyl-1,4-diazepan-5-one

C9H20N2O — CID 167517882

IUPACethane;6-ethyl-1,4-diazepan-5-one
SMILESCC.CCC1CNCCNC1=O
InChIInChI=1S/C7H14N2O.C2H6/c1-2-6-5-8-3-4-9-7(6)10;1-2/h6,8H,2-5H2,1H3,(H,9,10);1-2H3
InChIKeyVDTWOVIAYSFUBN-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.76
Rot. Bonds1

About ethane;6-ethyl-1,4-diazepan-5-one

ethane;6-ethyl-1,4-diazepan-5-one (PubChem CID 167517882) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is ethane;6-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Nameethane;6-ethyl-1,4-diazepan-5-one
PubChem CID167517882
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Nameethane;6-ethyl-1,4-diazepan-5-one
SMILESCC.CCC1CNCCNC1=O
InChIInChI=1S/C7H14N2O.C2H6/c1-2-6-5-8-3-4-9-7(6)10;1-2/h6,8H,2-5H2,1H3,(H,9,10);1-2H3
InChIKeyVDTWOVIAYSFUBN-UHFFFAOYSA-N
XLogP0.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-1,4-diazepan-5-one
CID 55285523
(6R)-6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92556125
9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide
CID 68876103
piperazin-2-one;propane
CID 143025708
3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79291109
(5R)-5-ethylpiperidine-2,4-dione
CID 86318642
cis-(3R,10R)-3,11-diethyl-10-hydroxy-azacyclotetradecan-2-one
CID 165353092
3-ethylazepan-2-one;7-ethylazepan-2-one
CID 161134741
3-ethyl-4-(piperidin-3-ylmethylsulfonyl)piperazin-2-one
CID 55216931
ethane;3-ethyl-5,5-dimethylpyrrolidin-2-one
CID 167482044
(3S)-3-(cyclopropylmethyl)pyrrolidin-2-one
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3-(iodomethyl)pyrrolidin-2-one
CID 90057877

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-1,4-diazepan-5-one?
The IUPAC name of ethane;6-ethyl-1,4-diazepan-5-one (CID 167517882) is ethane;6-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for ethane;6-ethyl-1,4-diazepan-5-one?
The canonical SMILES for ethane;6-ethyl-1,4-diazepan-5-one is CC.CCC1CNCCNC1=O.
What is the InChIKey of ethane;6-ethyl-1,4-diazepan-5-one?
The InChIKey is VDTWOVIAYSFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.C2H6/c1-2-6-5-8-3-4-9-7(6)10;1-2/h6,8H,2-5H2,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;6-ethyl-1,4-diazepan-5-one?
ethane;6-ethyl-1,4-diazepan-5-one has a molecular weight of 172.27 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 167517882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).