(5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one

C17H32N2O — CID 26348034

IUPAC(5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one
SMILESCC(C)CCN1CC[C@@H](NC2CCCCC2)CCC1=O
InChIInChI=1S/C17H32N2O/c1-14(2)10-12-19-13-11-16(8-9-17(19)20)18-15-6-4-3-5-7-15/h14-16,18H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyIHUAAXDVRRRELV-INIZCTEOSA-N
MW280.46 g/mol
LogP3.34
Rot. Bonds5

About (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one

(5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one (PubChem CID 26348034) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one.

Molecular Properties

Compound Name(5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one
PubChem CID26348034
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name(5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one
SMILESCC(C)CCN1CC[C@@H](NC2CCCCC2)CCC1=O
InChIInChI=1S/C17H32N2O/c1-14(2)10-12-19-13-11-16(8-9-17(19)20)18-15-6-4-3-5-7-15/h14-16,18H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyIHUAAXDVRRRELV-INIZCTEOSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one?
The IUPAC name of (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one (CID 26348034) is (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one.
What is the SMILES notation for (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one?
The canonical SMILES for (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one is CC(C)CCN1CC[C@@H](NC2CCCCC2)CCC1=O.
What is the InChIKey of (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one?
The InChIKey is IHUAAXDVRRRELV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H32N2O/c1-14(2)10-12-19-13-11-16(8-9-17(19)20)18-15-6-4-3-5-7-15/h14-16,18H,3-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one?
(5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one has a molecular weight of 280.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one is sourced from PubChem (CID 26348034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).