5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one

C16H21ClN2O — CID 83251394

IUPAC5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCCCN1C(=O)C2(CC2)NC1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-2-3-4-10-19-14(12-6-5-7-13(17)11-12)18-16(8-9-16)15(19)20/h5-7,11,14,18H,2-4,8-10H2,1H3
InChIKeyPUHKXGMQGBGJRN-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.49
Rot. Bonds5

About 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one

5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83251394) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83251394
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCCCN1C(=O)C2(CC2)NC1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-2-3-4-10-19-14(12-6-5-7-13(17)11-12)18-16(8-9-16)15(19)20/h5-7,11,14,18H,2-4,8-10H2,1H3
InChIKeyPUHKXGMQGBGJRN-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-6-(2-ethoxyethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83237717
5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83246226
2-(3-chlorophenyl)-3-(2-methoxyethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83246999
5-phenyl-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83242074
6-octyl-5-thiophen-3-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83270030
5-(3-methoxyphenyl)-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83241897
5-(3,4-difluorophenyl)-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83242438
5-(3-chlorophenyl)-6-(1-ethoxypropan-2-yl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83245613
6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83237728
5-(3-chlorophenyl)-6-(2-methylcyclopentyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83264030
6-(2-ethoxyethyl)-5-(3-fluorophenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83237493
6-ethyl-5-phenyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83239062

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one (CID 83251394) is 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one is CCCCCN1C(=O)C2(CC2)NC1c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is PUHKXGMQGBGJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-2-3-4-10-19-14(12-6-5-7-13(17)11-12)18-16(8-9-16)15(19)20/h5-7,11,14,18H,2-4,8-10H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 292.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83251394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).