4-[(4-hydroxycyclohexyl)amino]azepan-2-one

C12H22N2O2 — CID 63889088

IUPAC4-[(4-hydroxycyclohexyl)amino]azepan-2-one
SMILESO=C1CC(NC2CCC(O)CC2)CCCN1
InChIInChI=1S/C12H22N2O2/c15-11-5-3-9(4-6-11)14-10-2-1-7-13-12(16)8-10/h9-11,14-15H,1-8H2,(H,13,16)
InChIKeyUHMNLGGWDXPWIB-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.55
Rot. Bonds2

About 4-[(4-hydroxycyclohexyl)amino]azepan-2-one

4-[(4-hydroxycyclohexyl)amino]azepan-2-one (PubChem CID 63889088) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]azepan-2-one
PubChem CID63889088
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[(4-hydroxycyclohexyl)amino]azepan-2-one
SMILESO=C1CC(NC2CCC(O)CC2)CCCN1
InChIInChI=1S/C12H22N2O2/c15-11-5-3-9(4-6-11)14-10-2-1-7-13-12(16)8-10/h9-11,14-15H,1-8H2,(H,13,16)
InChIKeyUHMNLGGWDXPWIB-UHFFFAOYSA-N
XLogP0.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]azepan-2-one?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]azepan-2-one (CID 63889088) is 4-[(4-hydroxycyclohexyl)amino]azepan-2-one.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]azepan-2-one?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]azepan-2-one is O=C1CC(NC2CCC(O)CC2)CCCN1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]azepan-2-one?
The InChIKey is UHMNLGGWDXPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-11-5-3-9(4-6-11)14-10-2-1-7-13-12(16)8-10/h9-11,14-15H,1-8H2,(H,13,16).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]azepan-2-one?
4-[(4-hydroxycyclohexyl)amino]azepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]azepan-2-one is sourced from PubChem (CID 63889088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).