1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one

C22H28N2O3 — CID 126651580

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one
SMILESCc1ccc(OC2CCN(c3ccc(OCC(C)(C)C)c(C)c3)C2=O)nc1
InChIInChI=1S/C22H28N2O3/c1-15-6-9-20(23-13-15)27-19-10-11-24(21(19)25)17-7-8-18(16(2)12-17)26-14-22(3,4)5/h6-9,12-13,19H,10-11,14H2,1-5H3
InChIKeyMTBOHLDSHGPPQA-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one

1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one (PubChem CID 126651580) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one
PubChem CID126651580
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one
SMILESCc1ccc(OC2CCN(c3ccc(OCC(C)(C)C)c(C)c3)C2=O)nc1
InChIInChI=1S/C22H28N2O3/c1-15-6-9-20(23-13-15)27-19-10-11-24(21(19)25)17-7-8-18(16(2)12-17)26-14-22(3,4)5/h6-9,12-13,19H,10-11,14H2,1-5H3
InChIKeyMTBOHLDSHGPPQA-UHFFFAOYSA-N
XLogP4.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one (CID 126651580) is 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one is Cc1ccc(OC2CCN(c3ccc(OCC(C)(C)C)c(C)c3)C2=O)nc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one?
The InChIKey is MTBOHLDSHGPPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-6-9-20(23-13-15)27-19-10-11-24(21(19)25)17-7-8-18(16(2)12-17)26-14-22(3,4)5/h6-9,12-13,19H,10-11,14H2,1-5H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one has a molecular weight of 368.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one is sourced from PubChem (CID 126651580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).