4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one

C14H28N2O — CID 123505500

IUPAC4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one
SMILESCC(C)CC(C)N1CCN(C)C(=O)C(C)(C)C1
InChIInChI=1S/C14H28N2O/c1-11(2)9-12(3)16-8-7-15(6)13(17)14(4,5)10-16/h11-12H,7-10H2,1-6H3
InChIKeyOKUCMSMDFDWGDK-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.22
Rot. Bonds3

About 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one

4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one (PubChem CID 123505500) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one
PubChem CID123505500
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one
SMILESCC(C)CC(C)N1CCN(C)C(=O)C(C)(C)C1
InChIInChI=1S/C14H28N2O/c1-11(2)9-12(3)16-8-7-15(6)13(17)14(4,5)10-16/h11-12H,7-10H2,1-6H3
InChIKeyOKUCMSMDFDWGDK-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one (CID 123505500) is 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one is CC(C)CC(C)N1CCN(C)C(=O)C(C)(C)C1.
What is the InChIKey of 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one?
The InChIKey is OKUCMSMDFDWGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-11(2)9-12(3)16-8-7-15(6)13(17)14(4,5)10-16/h11-12H,7-10H2,1-6H3.
What are the key properties of 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one?
4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one has a molecular weight of 240.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-(4-methylpentan-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 123505500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).