N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

C18H23NO3 — CID 2955543

IUPACN-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1
InChIInChI=1S/C18H23NO3/c1-12-5-6-14(13(2)9-12)11-19-17(21)15-10-16(20)22-18(15)7-3-4-8-18/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,19,21)
InChIKeyYZEWZYRHCLYJCO-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.80
Rot. Bonds3

About N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide (PubChem CID 2955543) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
PubChem CID2955543
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1
InChIInChI=1S/C18H23NO3/c1-12-5-6-14(13(2)9-12)11-19-17(21)15-10-16(20)22-18(15)7-3-4-8-18/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,19,21)
InChIKeyYZEWZYRHCLYJCO-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide (CID 2955543) is N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide is Cc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
The InChIKey is YZEWZYRHCLYJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-5-6-14(13(2)9-12)11-19-17(21)15-10-16(20)22-18(15)7-3-4-8-18/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,19,21).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide?
N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide is sourced from PubChem (CID 2955543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).