2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide

C21H26BrFN2O4 — CID 56508986

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CN(CCO)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C21H26BrFN2O4/c1-3-28-17-6-8-20(29-4-2)19(12-17)24-21(27)14-25(9-10-26)13-15-11-16(22)5-7-18(15)23/h5-8,11-12,26H,3-4,9-10,13-14H2,1-2H3,(H,24,27)
InChIKeyPVGKLJQXRXCERA-UHFFFAOYSA-N
MW469.35 g/mol
LogP3.82
Rot. Bonds11

About 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide (PubChem CID 56508986) has the molecular formula C21H26BrFN2O4 and a molecular weight of 469.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
PubChem CID56508986
Molecular FormulaC21H26BrFN2O4
Molecular Weight469.35 g/mol
Exact Mass468.11
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CN(CCO)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C21H26BrFN2O4/c1-3-28-17-6-8-20(29-4-2)19(12-17)24-21(27)14-25(9-10-26)13-15-11-16(22)5-7-18(15)23/h5-8,11-12,26H,3-4,9-10,13-14H2,1-2H3,(H,24,27)
InChIKeyPVGKLJQXRXCERA-UHFFFAOYSA-N
XLogP3.82
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
N-(2,5-diethoxyphenyl)-5-hydroxypentanamide
CID 79198989
3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-ethylpropanamide
CID 110932129
N-(2-bromophenyl)-2-[[2-(2,5-diethoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 24681253
2-[[2-(2,5-diethoxyanilino)-2-oxoethyl]-ethylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24566060
3-(5-bromo-2-fluorophenyl)-N-(2-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 72687951
N-(2,5-diethoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 26179952
2-(4-bromophenoxy)-N-(5-chloro-2-ethoxyphenyl)acetamide
CID 60536138
3-amino-N-(5-bromo-2-ethoxyphenyl)propanamide
CID 119300663
2-[bis(2-hydroxyethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 60686420
N-(2,5-diethoxyphenyl)-2-methoxyacetamide
CID 34737899
N-(4-bromo-2-fluorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 126311869

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide (CID 56508986) is 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide is CCOc1ccc(OCC)c(NC(=O)CN(CCO)Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide?
The InChIKey is PVGKLJQXRXCERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O4/c1-3-28-17-6-8-20(29-4-2)19(12-17)24-21(27)14-25(9-10-26)13-15-11-16(22)5-7-18(15)23/h5-8,11-12,26H,3-4,9-10,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide?
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide has a molecular weight of 469.35 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-(2,5-diethoxyphenyl)acetamide is sourced from PubChem (CID 56508986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).