1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one

C16H23N3O — CID 125487296

IUPAC1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C16H23N3O/c20-16-4-1-2-12-19(16)15-7-5-14(6-8-15)18-11-3-9-17-10-13-18/h5-8,17H,1-4,9-13H2
InChIKeyHERWCZDWMAOUTF-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.00
Rot. Bonds2

About 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one

1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one (PubChem CID 125487296) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one
PubChem CID125487296
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C16H23N3O/c20-16-4-1-2-12-19(16)15-7-5-14(6-8-15)18-11-3-9-17-10-13-18/h5-8,17H,1-4,9-13H2
InChIKeyHERWCZDWMAOUTF-UHFFFAOYSA-N
XLogP2.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-piperazin-1-ylphenyl)pyrrolidin-2-one
CID 82513628
1-(4-piperazin-1-ylphenyl)-1,3-diazinan-2-one
CID 82514207
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(4-aminophenyl)piperidin-2-one
CID 11458178
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
1-(4-aminophenyl)azepan-2-one
CID 58962781
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
pyrrolidine;4-pyrrolidin-1-ylaniline
CID 70136555
1-(4-pyrrolidin-1-ylphenyl)imidazolidin-2-one
CID 113296281
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
CID 68552362

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
The IUPAC name of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one (CID 125487296) is 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one is O=C1CCCCN1c1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
The InChIKey is HERWCZDWMAOUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c20-16-4-1-2-12-19(16)15-7-5-14(6-8-15)18-11-3-9-17-10-13-18/h5-8,17H,1-4,9-13H2.
What are the key properties of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one has a molecular weight of 273.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one is sourced from PubChem (CID 125487296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).