2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C21H24BrN3O3 — CID 112805286

IUPAC2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESCOc1ccc(C(C)NCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1Br
InChIInChI=1S/C21H24BrN3O3/c1-14(15-8-9-19(28-2)18(22)11-15)23-13-20(26)24-16-5-3-6-17(12-16)25-10-4-7-21(25)27/h3,5-6,8-9,11-12,14,23H,4,7,10,13H2,1-2H3,(H,24,26)
InChIKeyFQORIXBDCCDGAJ-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.87
Rot. Bonds7

About 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 112805286) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID112805286
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESCOc1ccc(C(C)NCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1Br
InChIInChI=1S/C21H24BrN3O3/c1-14(15-8-9-19(28-2)18(22)11-15)23-13-20(26)24-16-5-3-6-17(12-16)25-10-4-7-21(25)27/h3,5-6,8-9,11-12,14,23H,4,7,10,13H2,1-2H3,(H,24,26)
InChIKeyFQORIXBDCCDGAJ-UHFFFAOYSA-N
XLogP3.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 9001033
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3,4-dimethylphenyl)acetamide
CID 9001008
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-methoxy-5-methylbenzoate
CID 36707531
2-(3,4-dimethoxy-N-methylanilino)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 47078142
1-(2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 27870009
2-(4-formyl-2-methoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26459128
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9001281
N'-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 44901688
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169678
3,4-dimethoxy-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687664
N'-(5-chloro-2-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 44901687

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 112805286) is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is COc1ccc(C(C)NCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is FQORIXBDCCDGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-14(15-8-9-19(28-2)18(22)11-15)23-13-20(26)24-16-5-3-6-17(12-16)25-10-4-7-21(25)27/h3,5-6,8-9,11-12,14,23H,4,7,10,13H2,1-2H3,(H,24,26).
What are the key properties of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 446.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 112805286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).