8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

C20H20ClN3O — CID 18801217

IUPAC8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(c2ccc(Cl)cc2)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C20H20ClN3O/c21-17-6-8-18(9-7-17)24-15-22-19(25)20(24)10-12-23(13-11-20)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeyJAEHRJNISMZWCV-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.75
Rot. Bonds3

About 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (PubChem CID 18801217) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
PubChem CID18801217
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(c2ccc(Cl)cc2)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C20H20ClN3O/c21-17-6-8-18(9-7-17)24-15-22-19(25)20(24)10-12-23(13-11-20)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeyJAEHRJNISMZWCV-UHFFFAOYSA-N
XLogP3.75
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
CID 118209214
1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
CID 170115088
1-benzyl-4-(4-chlorophenyl)-4-fluoropiperidine
CID 18675820
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
4-amino-8-benzyl-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 58949885
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
1,8-dibenzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143670
7-benzyl-1-(4-chlorophenyl)-1,3,7-triazaspiro[4.4]non-2-en-2-amine
CID 113248406
1-benzyl-4-ethenylpiperidine-4-carboxamide
CID 23109456
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (CID 18801217) is 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is O=C1N=CN(c2ccc(Cl)cc2)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The InChIKey is JAEHRJNISMZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-17-6-8-18(9-7-17)24-15-22-19(25)20(24)10-12-23(13-11-20)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2.
What are the key properties of 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one has a molecular weight of 353.85 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 18801217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).