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

C17H30N2O2 — CID 64959090

IUPAC3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione
SMILESCC1CCCC(N2CCC(=O)NC(C(C)(C)C)C2=O)C1C
InChIInChI=1S/C17H30N2O2/c1-11-7-6-8-13(12(11)2)19-10-9-14(20)18-15(16(19)21)17(3,4)5/h11-13,15H,6-10H2,1-5H3,(H,18,20)
InChIKeyZTXAEGWJQCPVJW-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.57
Rot. Bonds1

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

3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione (PubChem CID 64959090) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione
PubChem CID64959090
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione
SMILESCC1CCCC(N2CCC(=O)NC(C(C)(C)C)C2=O)C1C
InChIInChI=1S/C17H30N2O2/c1-11-7-6-8-13(12(11)2)19-10-9-14(20)18-15(16(19)21)17(3,4)5/h11-13,15H,6-10H2,1-5H3,(H,18,20)
InChIKeyZTXAEGWJQCPVJW-UHFFFAOYSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione (CID 64959090) is 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione is CC1CCCC(N2CCC(=O)NC(C(C)(C)C)C2=O)C1C.
What is the InChIKey of 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione?
The InChIKey is ZTXAEGWJQCPVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-11-7-6-8-13(12(11)2)19-10-9-14(20)18-15(16(19)21)17(3,4)5/h11-13,15H,6-10H2,1-5H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.44 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,3-dimethylcyclohexyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).