4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one

C17H20ClNO2 — CID 138977287

IUPAC4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCN(Cc1ccc(Cl)cc1)C1=CC(=O)OC12CCCCC2
InChIInChI=1S/C17H20ClNO2/c1-19(12-13-5-7-14(18)8-6-13)15-11-16(20)21-17(15)9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyQOQKNROPJUVPBE-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.92
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one

4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 138977287) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID138977287
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCN(Cc1ccc(Cl)cc1)C1=CC(=O)OC12CCCCC2
InChIInChI=1S/C17H20ClNO2/c1-19(12-13-5-7-14(18)8-6-13)15-11-16(20)21-17(15)9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyQOQKNROPJUVPBE-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Benzylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 684171
4-[(3,4-Dichlorobenzyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 876259
4-[(2,4-Dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 3403589
4-[2-(4-Chloro-phenyl)-ethylamino]-1-oxa-spiro[4.5]dec-3-en-2-one
CID 586800
4-[Benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977280
4-[Methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977292
3-[(4-chlorophenyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
CID 175811378
4-[Benzyl(ethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 5306266
ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate
CID 5714804
3-[(4-chlorophenyl)methylamino]-2H-furan-5-one
CID 10585201
4-[Methylbenzylamino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 5302913
4-(Dibenzylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 5304800

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one (CID 138977287) is 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one is CN(Cc1ccc(Cl)cc1)C1=CC(=O)OC12CCCCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is QOQKNROPJUVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-19(12-13-5-7-14(18)8-6-13)15-11-16(20)21-17(15)9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 305.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138977287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).