N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

C18H20ClNO3 — CID 20861378

IUPACN-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCc2cccc(Cl)c2)C2(CCCCC2)OC1=O
InChIInChI=1S/C18H20ClNO3/c1-12-15(18(23-17(12)22)8-3-2-4-9-18)16(21)20-11-13-6-5-7-14(19)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,21)
InChIKeyLAOFRXNPUUDSJJ-UHFFFAOYSA-N
MW333.81 g/mol
LogP3.53
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20861378) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID20861378
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC NameN-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCc2cccc(Cl)c2)C2(CCCCC2)OC1=O
InChIInChI=1S/C18H20ClNO3/c1-12-15(18(23-17(12)22)8-3-2-4-9-18)16(21)20-11-13-6-5-7-14(19)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,21)
InChIKeyLAOFRXNPUUDSJJ-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910751
N-(3,5-dichlorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861394
8-ethyl-3-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 70813820
N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276222
N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861431
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
CID 55071184
N-[(3-chlorophenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430252
N-[(3-chlorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 1246739
N-[(3-chlorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 63130190
2-(1-aminocyclopentyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 64684380
8-benzyl-N-(4-chlorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757920
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (CID 20861378) is N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NCc2cccc(Cl)c2)C2(CCCCC2)OC1=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is LAOFRXNPUUDSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-12-15(18(23-17(12)22)8-3-2-4-9-18)16(21)20-11-13-6-5-7-14(19)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,21).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 333.81 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20861378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).