3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione

C14H20N2O2 — CID 64963770

IUPAC3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione
SMILESC#CCN1CCC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C14H20N2O2/c1-2-9-16-10-8-12(17)15-13(14(16)18)11-6-4-3-5-7-11/h1,11,13H,3-10H2,(H,15,17)
InChIKeyHEWFGQLKAMCMCB-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.92
Rot. Bonds2

About 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione

3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione (PubChem CID 64963770) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione
PubChem CID64963770
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione
SMILESC#CCN1CCC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C14H20N2O2/c1-2-9-16-10-8-12(17)15-13(14(16)18)11-6-4-3-5-7-11/h1,11,13H,3-10H2,(H,15,17)
InChIKeyHEWFGQLKAMCMCB-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963666
3-cyclohexyl-1-(cyclopentylmethyl)-1,4-diazepane-2,5-dione
CID 64881695
3-cyclohexyl-1-propyl-1,4-diazepane-2,5-dione
CID 64883054
3-cyclohexyl-1-(2,2-dimethylpropyl)-1,4-diazepane-2,5-dione
CID 64963843
3-cyclohexyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
CID 81110439
1-[(E)-but-2-enyl]-3-cyclohexyl-1,4-diazepane-2,5-dione
CID 107898452
3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione
CID 64881696
3-cyclohexyl-1-(3-methoxypropyl)-1,4-diazepane-2,5-dione
CID 64882470
3-cyclohexyl-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882664
1-cyclooctyl-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64956962
3-cyclopropyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane-2,5-dione
CID 64971130
3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione
CID 113478332

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione (CID 64963770) is 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione is C#CCN1CCC(=O)NC(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione?
The InChIKey is HEWFGQLKAMCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-9-16-10-8-12(17)15-13(14(16)18)11-6-4-3-5-7-11/h1,11,13H,3-10H2,(H,15,17).
What are the key properties of 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione?
3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione has a molecular weight of 248.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).