8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C16H22ClN3O — CID 21453222

IUPAC8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCl)CC2
InChIInChI=1S/C16H22ClN3O/c17-9-4-10-19-11-7-16(8-12-19)15(21)18-13-20(16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,18,21)
InChIKeyBIOIZAPSMDLJIQ-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.04
Rot. Bonds4

About 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 21453222) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID21453222
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCl)CC2
InChIInChI=1S/C16H22ClN3O/c17-9-4-10-19-11-7-16(8-12-19)15(21)18-13-20(16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,18,21)
InChIKeyBIOIZAPSMDLJIQ-UHFFFAOYSA-N
XLogP2.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
8-butyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 123914569
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
8-[(1-aminocyclopentyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 53470301
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 157224254
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]thiophene-2-carboxamide
CID 21428867
N-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]quinoline-3-carboxamide
CID 53470218
8-[3-(2-cyclopropyl-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 142917775
8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10072817
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990
1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 123827073

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 21453222) is 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCCl)CC2.
What is the InChIKey of 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is BIOIZAPSMDLJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-9-4-10-19-11-7-16(8-12-19)15(21)18-13-20(16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,18,21).
What are the key properties of 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 307.82 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 21453222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).