3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione

C16H28N2O2 — CID 64968269

IUPAC3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione
SMILESCCC1CCC(CN2CCC(=O)NC(CC)C2=O)CC1
InChIInChI=1S/C16H28N2O2/c1-3-12-5-7-13(8-6-12)11-18-10-9-15(19)17-14(4-2)16(18)20/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKeyQJVPJAVMRSECSX-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.33
Rot. Bonds4

About 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione

3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64968269) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64968269
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione
SMILESCCC1CCC(CN2CCC(=O)NC(CC)C2=O)CC1
InChIInChI=1S/C16H28N2O2/c1-3-12-5-7-13(8-6-12)11-18-10-9-15(19)17-14(4-2)16(18)20/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKeyQJVPJAVMRSECSX-UHFFFAOYSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64963488
1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64968026
3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione
CID 65096322
3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]piperazine-2,5-dione
CID 64966881
3-benzyl-1-(cyclopropylmethyl)-1,4-diazepane-2,5-dione
CID 64881777
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
CID 116524898
3-ethyl-1-methyl-1,4-diazepane-2,5-dione
CID 64881885
3-ethyl-1-[(1-ethylpiperidin-4-yl)methyl]piperazine-2,5-dione
CID 64967600
3-(cyclopropylmethyl)-5-ethylimidazolidin-4-one
CID 83250904
3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one
CID 63602279
3-ethyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane-2,5-dione
CID 106733796
1-tert-butyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64956015

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione (CID 64968269) is 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione is CCC1CCC(CN2CCC(=O)NC(CC)C2=O)CC1.
What is the InChIKey of 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is QJVPJAVMRSECSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-12-5-7-13(8-6-12)11-18-10-9-15(19)17-14(4-2)16(18)20/h12-14H,3-11H2,1-2H3,(H,17,19).
What are the key properties of 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione?
3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 280.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64968269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).