N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C23H27BrN2O4 — CID 43033710

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC
InChIInChI=1S/C23H27BrN2O4/c1-29-20-12-17(19(24)14-21(20)30-2)8-10-25-23(28)18-13-22(27)26(15-18)11-9-16-6-4-3-5-7-16/h3-7,12,14,18H,8-11,13,15H2,1-2H3,(H,25,28)
InChIKeyGKOWCYIQZXYUGE-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.22
Rot. Bonds9

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 43033710) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID43033710
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC
InChIInChI=1S/C23H27BrN2O4/c1-29-20-12-17(19(24)14-21(20)30-2)8-10-25-23(28)18-13-22(27)26(15-18)11-9-16-6-4-3-5-7-16/h3-7,12,14,18H,8-11,13,15H2,1-2H3,(H,25,28)
InChIKeyGKOWCYIQZXYUGE-UHFFFAOYSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113184516
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405846
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764
1-butyl-N-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182002
N-[2-(2-methoxyphenyl)ethyl]-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182521
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26884243
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 43033710) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is COc1cc(Br)c(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is GKOWCYIQZXYUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-29-20-12-17(19(24)14-21(20)30-2)8-10-25-23(28)18-13-22(27)26(15-18)11-9-16-6-4-3-5-7-16/h3-7,12,14,18H,8-11,13,15H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 475.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 43033710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).