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

C27H37N3O4 — CID 55415519

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C27H37N3O4/c1-5-29(6-2)18-22-10-8-7-9-21(22)17-28-27(32)23-16-26(31)30(19-23)14-13-20-11-12-24(33-3)25(15-20)34-4/h7-12,15,23H,5-6,13-14,16-19H2,1-4H3,(H,28,32)
InChIKeyGCVQBCDYOWPQEI-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.25
Rot. Bonds12

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

N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55415519) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55415519
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C27H37N3O4/c1-5-29(6-2)18-22-10-8-7-9-21(22)17-28-27(32)23-16-26(31)30(19-23)14-13-20-11-12-24(33-3)25(15-20)34-4/h7-12,15,23H,5-6,13-14,16-19H2,1-4H3,(H,28,32)
InChIKeyGCVQBCDYOWPQEI-UHFFFAOYSA-N
XLogP3.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052893
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46110109
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-propylpyrrolidine-3-carboxamide
CID 113181947
(3R)-N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51868854
N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052709
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46110110
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182010

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 55415519) is N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is CCN(CC)Cc1ccccc1CNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GCVQBCDYOWPQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-5-29(6-2)18-22-10-8-7-9-21(22)17-28-27(32)23-16-26(31)30(19-23)14-13-20-11-12-24(33-3)25(15-20)34-4/h7-12,15,23H,5-6,13-14,16-19H2,1-4H3,(H,28,32).
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55415519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).