1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C25H32N2O4 — CID 5133943

IUPAC1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-25(2,3)19-7-9-20(10-8-19)27-16-18(15-23(27)28)24(29)26-13-12-17-6-11-21(30-4)22(14-17)31-5/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,26,29)
InChIKeyOTKLFYWAWSWIGX-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.71
Rot. Bonds7

About 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 5133943) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID5133943
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-25(2,3)19-7-9-20(10-8-19)27-16-18(15-23(27)28)24(29)26-13-12-17-6-11-21(30-4)22(14-17)31-5/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,26,29)
InChIKeyOTKLFYWAWSWIGX-UHFFFAOYSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 5133943) is 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OTKLFYWAWSWIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-25(2,3)19-7-9-20(10-8-19)27-16-18(15-23(27)28)24(29)26-13-12-17-6-11-21(30-4)22(14-17)31-5/h6-11,14,18H,12-13,15-16H2,1-5H3,(H,26,29).
What are the key properties of 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5133943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).