1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide

C20H30N2O3 — CID 46259425

IUPAC1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cccc(CCN2C(=O)CCC2(C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-15(2)9-12-21-19(24)20(3)11-8-18(23)22(20)13-10-16-6-5-7-17(14-16)25-4/h5-7,14-15H,8-13H2,1-4H3,(H,21,24)
InChIKeyVXWQLKIUBRYHRD-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.78
Rot. Bonds8

About 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide

1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 46259425) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID46259425
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cccc(CCN2C(=O)CCC2(C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-15(2)9-12-21-19(24)20(3)11-8-18(23)22(20)13-10-16-6-5-7-17(14-16)25-4/h5-7,14-15H,8-13H2,1-4H3,(H,21,24)
InChIKeyVXWQLKIUBRYHRD-UHFFFAOYSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide (CID 46259425) is 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide is COc1cccc(CCN2C(=O)CCC2(C)C(=O)NCCC(C)C)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VXWQLKIUBRYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)9-12-21-19(24)20(3)11-8-18(23)22(20)13-10-16-6-5-7-17(14-16)25-4/h5-7,14-15H,8-13H2,1-4H3,(H,21,24).
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 46259425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).