3-[(3-methylcyclohexyl)amino]azepan-2-one

C13H24N2O — CID 2846276

IUPAC3-[(3-methylcyclohexyl)amino]azepan-2-one
SMILESCC1CCCC(NC2CCCCNC2=O)C1
InChIInChI=1S/C13H24N2O/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-14-13(12)16/h10-12,15H,2-9H2,1H3,(H,14,16)
InChIKeyQXPOPAWVLRBGAF-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.82
Rot. Bonds2

About 3-[(3-methylcyclohexyl)amino]azepan-2-one

3-[(3-methylcyclohexyl)amino]azepan-2-one (PubChem CID 2846276) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[(3-methylcyclohexyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-methylcyclohexyl)amino]azepan-2-one
PubChem CID2846276
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-[(3-methylcyclohexyl)amino]azepan-2-one
SMILESCC1CCCC(NC2CCCCNC2=O)C1
InChIInChI=1S/C13H24N2O/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-14-13(12)16/h10-12,15H,2-9H2,1H3,(H,14,16)
InChIKeyQXPOPAWVLRBGAF-UHFFFAOYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylcyclohexyl)amino]azepan-2-one?
The IUPAC name of 3-[(3-methylcyclohexyl)amino]azepan-2-one (CID 2846276) is 3-[(3-methylcyclohexyl)amino]azepan-2-one.
What is the SMILES notation for 3-[(3-methylcyclohexyl)amino]azepan-2-one?
The canonical SMILES for 3-[(3-methylcyclohexyl)amino]azepan-2-one is CC1CCCC(NC2CCCCNC2=O)C1.
What is the InChIKey of 3-[(3-methylcyclohexyl)amino]azepan-2-one?
The InChIKey is QXPOPAWVLRBGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-14-13(12)16/h10-12,15H,2-9H2,1H3,(H,14,16).
What are the key properties of 3-[(3-methylcyclohexyl)amino]azepan-2-one?
3-[(3-methylcyclohexyl)amino]azepan-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclohexyl)amino]azepan-2-one is sourced from PubChem (CID 2846276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).