4-methyl-1-propan-2-yl-1,4-diazepan-5-one

C9H18N2O — CID 21132132

IUPAC4-methyl-1-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)N1CCC(=O)N(C)CC1
InChIInChI=1S/C9H18N2O/c1-8(2)11-5-4-9(12)10(3)6-7-11/h8H,4-7H2,1-3H3
InChIKeyIIMKSCLSSCHDJP-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.56
Rot. Bonds1

About 4-methyl-1-propan-2-yl-1,4-diazepan-5-one

4-methyl-1-propan-2-yl-1,4-diazepan-5-one (PubChem CID 21132132) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-1,4-diazepan-5-one
PubChem CID21132132
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-methyl-1-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)N1CCC(=O)N(C)CC1
InChIInChI=1S/C9H18N2O/c1-8(2)11-5-4-9(12)10(3)6-7-11/h8H,4-7H2,1-3H3
InChIKeyIIMKSCLSSCHDJP-UHFFFAOYSA-N
XLogP0.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-methyl-1-propan-2-yl-1,4-diazepan-5-one (CID 21132132) is 4-methyl-1-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-methyl-1-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-methyl-1-propan-2-yl-1,4-diazepan-5-one is CC(C)N1CCC(=O)N(C)CC1.
What is the InChIKey of 4-methyl-1-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is IIMKSCLSSCHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(2)11-5-4-9(12)10(3)6-7-11/h8H,4-7H2,1-3H3.
What are the key properties of 4-methyl-1-propan-2-yl-1,4-diazepan-5-one?
4-methyl-1-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 170.26 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 21132132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).