3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione

C17H30N2O2 — CID 64964278

IUPAC3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione
SMILESCCC1CCCCC1N1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O2/c1-5-12-8-6-7-9-13(12)19-11-10-14(20)18-15(16(19)21)17(2,3)4/h12-13,15H,5-11H2,1-4H3,(H,18,20)
InChIKeyATTPSJGTPCIMBR-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.72
Rot. Bonds2

About 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione (PubChem CID 64964278) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione
PubChem CID64964278
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione
SMILESCCC1CCCCC1N1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O2/c1-5-12-8-6-7-9-13(12)19-11-10-14(20)18-15(16(19)21)17(2,3)4/h12-13,15H,5-11H2,1-4H3,(H,18,20)
InChIKeyATTPSJGTPCIMBR-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64964362
3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione
CID 64959090
3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione
CID 64958485
3-tert-butyl-1-(1-methylpiperidin-3-yl)-1,4-diazepane-2,5-dione
CID 64964552
3-tert-butyl-1-cyclopentylpiperazine-2,5-dione
CID 64958428
3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione
CID 64882259
3-tert-butyl-1-(3-methoxycyclohexyl)-1,4-diazepane-2,5-dione
CID 64882454
2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944625
3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione
CID 103465431
1-cyclohexyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64958811
3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883620
1-tert-butyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64956015

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione (CID 64964278) is 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione is CCC1CCCCC1N1CCC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione?
The InChIKey is ATTPSJGTPCIMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-5-12-8-6-7-9-13(12)19-11-10-14(20)18-15(16(19)21)17(2,3)4/h12-13,15H,5-11H2,1-4H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.44 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).