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

C21H32N2O4 — CID 43008531

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCCCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H32N2O4/c1-4-5-6-7-11-22-21(25)17-14-20(24)23(15-17)12-10-16-8-9-18(26-2)19(13-16)27-3/h8-9,13,17H,4-7,10-12,14-15H2,1-3H3,(H,22,25)
InChIKeyXHCDNHBAUPSSDR-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.79
Rot. Bonds11

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 43008531) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
PubChem CID43008531
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCCCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H32N2O4/c1-4-5-6-7-11-22-21(25)17-14-20(24)23(15-17)12-10-16-8-9-18(26-2)19(13-16)27-3/h8-9,13,17H,4-7,10-12,14-15H2,1-3H3,(H,22,25)
InChIKeyXHCDNHBAUPSSDR-UHFFFAOYSA-N
XLogP2.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182010
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9373889
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
(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
N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-propylpyrrolidine-3-carboxamide
CID 113181947
(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]-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120652533

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide (CID 43008531) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide is CCCCCCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XHCDNHBAUPSSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-5-6-7-11-22-21(25)17-14-20(24)23(15-17)12-10-16-8-9-18(26-2)19(13-16)27-3/h8-9,13,17H,4-7,10-12,14-15H2,1-3H3,(H,22,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43008531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).