N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C28H37N3O7 — CID 25161976

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC
InChIInChI=1S/C28H37N3O7/c1-6-37-23-11-9-21(16-25(23)38-7-2)29-26(32)18-30(3)28(34)20-15-27(33)31(17-20)13-12-19-8-10-22(35-4)24(14-19)36-5/h8-11,14,16,20H,6-7,12-13,15,17-18H2,1-5H3,(H,29,32)
InChIKeyWKTNYRIQABMTAC-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.99
Rot. Bonds13

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 25161976) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID25161976
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC
InChIInChI=1S/C28H37N3O7/c1-6-37-23-11-9-21(16-25(23)38-7-2)29-26(32)18-30(3)28(34)20-15-27(33)31(17-20)13-12-19-8-10-22(35-4)24(14-19)36-5/h8-11,14,16,20H,6-7,12-13,15,17-18H2,1-5H3,(H,29,32)
InChIKeyWKTNYRIQABMTAC-UHFFFAOYSA-N
XLogP2.99
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 25161976) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WKTNYRIQABMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-6-37-23-11-9-21(16-25(23)38-7-2)29-26(32)18-30(3)28(34)20-15-27(33)31(17-20)13-12-19-8-10-22(35-4)24(14-19)36-5/h8-11,14,16,20H,6-7,12-13,15,17-18H2,1-5H3,(H,29,32).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25161976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).