2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide

C21H32BrN3O4 — CID 66536262

IUPAC2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(Br)c(CNCCCN2CCCC2=O)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H32BrN3O4/c1-21(2,3)24-18(26)14-29-20-15(16(22)8-9-17(20)28-4)13-23-10-6-12-25-11-5-7-19(25)27/h8-9,23H,5-7,10-14H2,1-4H3,(H,24,26)
InChIKeyWSBRBQFLBNRLIW-UHFFFAOYSA-N
MW470.41 g/mol
LogP2.85
Rot. Bonds10

About 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide

2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66536262) has the molecular formula C21H32BrN3O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66536262
Molecular FormulaC21H32BrN3O4
Molecular Weight470.41 g/mol
Exact Mass469.16
IUPAC Name2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(Br)c(CNCCCN2CCCC2=O)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H32BrN3O4/c1-21(2,3)24-18(26)14-29-20-15(16(22)8-9-17(20)28-4)13-23-10-6-12-25-11-5-7-19(25)27/h8-9,23H,5-7,10-14H2,1-4H3,(H,24,26)
InChIKeyWSBRBQFLBNRLIW-UHFFFAOYSA-N
XLogP2.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536168
2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536159
N-[4-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543880
1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66535670
2-[3-bromo-6-methoxy-2-[(2-morpholin-4-ylethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539048
1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
4-bromo-3,5-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 36839856
N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544139
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
2-(2-bromo-4-fluorophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 2392820
1-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212147
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66538130

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide (CID 66536262) is 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide is COc1ccc(Br)c(CNCCCN2CCCC2=O)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is WSBRBQFLBNRLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3O4/c1-21(2,3)24-18(26)14-29-20-15(16(22)8-9-17(20)28-4)13-23-10-6-12-25-11-5-7-19(25)27/h8-9,23H,5-7,10-14H2,1-4H3,(H,24,26).
What are the key properties of 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide?
2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 470.41 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66536262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).