4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one

C12H23N3O — CID 102891888

IUPAC4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C2CCCCC2N)CC1=O
InChIInChI=1S/C12H23N3O/c1-14-7-4-8-15(9-12(14)16)11-6-3-2-5-10(11)13/h10-11H,2-9,13H2,1H3
InChIKeyLSOQIIBVLCPISG-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.42
Rot. Bonds1

About 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one

4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102891888) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102891888
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C2CCCCC2N)CC1=O
InChIInChI=1S/C12H23N3O/c1-14-7-4-8-15(9-12(14)16)11-6-3-2-5-10(11)13/h10-11H,2-9,13H2,1H3
InChIKeyLSOQIIBVLCPISG-UHFFFAOYSA-N
XLogP0.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one (CID 102891888) is 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C2CCCCC2N)CC1=O.
What is the InChIKey of 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is LSOQIIBVLCPISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-14-7-4-8-15(9-12(14)16)11-6-3-2-5-10(11)13/h10-11H,2-9,13H2,1H3.
What are the key properties of 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one?
4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 225.34 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminocyclohexyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).