5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one

C11H20N2O — CID 90430083

IUPAC5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCC(C)CCC1=CC(C)CNC(=O)N1
InChIInChI=1S/C11H20N2O/c1-8(2)4-5-10-6-9(3)7-12-11(14)13-10/h6,8-9H,4-5,7H2,1-3H3,(H2,12,13,14)
InChIKeyFUEWBEILOJIOAR-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.26
Rot. Bonds3

About 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one

5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one (PubChem CID 90430083) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one
PubChem CID90430083
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCC(C)CCC1=CC(C)CNC(=O)N1
InChIInChI=1S/C11H20N2O/c1-8(2)4-5-10-6-9(3)7-12-11(14)13-10/h6,8-9H,4-5,7H2,1-3H3,(H2,12,13,14)
InChIKeyFUEWBEILOJIOAR-UHFFFAOYSA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The IUPAC name of 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one (CID 90430083) is 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one.
What is the SMILES notation for 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The canonical SMILES for 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one is CC(C)CCC1=CC(C)CNC(=O)N1.
What is the InChIKey of 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The InChIKey is FUEWBEILOJIOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(2)4-5-10-6-9(3)7-12-11(14)13-10/h6,8-9H,4-5,7H2,1-3H3,(H2,12,13,14).
What are the key properties of 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-methylbutyl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one is sourced from PubChem (CID 90430083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).