2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone

C34H34Br2N2O5 — CID 158056558

IUPAC2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
SMILESCN(CCO)C(=O)c1ccc(Br)cc1C(=O)c1ccccc1.CN(CCO)Cc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H16BrNO3.C17H18BrNO2/c1-19(9-10-20)17(22)14-8-7-13(18)11-15(14)16(21)12-5-3-2-4-6-12;1-19(9-10-20)12-14-7-8-15(18)11-16(14)17(21)13-5-3-2-4-6-13/h2-8,11,20H,9-10H2,1H3;2-8,11,20H,9-10,12H2,1H3
InChIKeyFKCXHXWYOZEOIE-UHFFFAOYSA-N
MW710.46 g/mol
LogP5.85
Rot. Bonds11

About 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone

2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone (PubChem CID 158056558) has the molecular formula C34H34Br2N2O5 and a molecular weight of 710.46 g/mol. Its IUPAC name is 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
PubChem CID158056558
Molecular FormulaC34H34Br2N2O5
Molecular Weight710.46 g/mol
Exact Mass708.08
IUPAC Name2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
SMILESCN(CCO)C(=O)c1ccc(Br)cc1C(=O)c1ccccc1.CN(CCO)Cc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H16BrNO3.C17H18BrNO2/c1-19(9-10-20)17(22)14-8-7-13(18)11-15(14)16(21)12-5-3-2-4-6-12;1-19(9-10-20)12-14-7-8-15(18)11-16(14)17(21)13-5-3-2-4-6-13/h2-8,11,20H,9-10H2,1H3;2-8,11,20H,9-10,12H2,1H3
InChIKeyFKCXHXWYOZEOIE-UHFFFAOYSA-N
XLogP5.85
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.46
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(2-hydroxyethyl)-2-(4-methoxybenzoyl)-N-methylbenzamide
CID 58592500
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
(4-chlorophenyl)-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methanone
CID 110168264
N-benzyl-2-(4-bromobenzoyl)-N-methylbenzamide
CID 25465829
2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
5-bromo-N-(2-hydroxyethyl)-2-(3-methoxy-2-methylbenzoyl)-N-methylbenzamide
CID 69359928
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
CID 154392827
2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid
CID 86079237
5-bromo-N-(5-hydroxypentyl)-N,2-dimethylbenzamide
CID 107199883
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 14751310
3-(bromomethyl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82110320
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 114372357

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
The IUPAC name of 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone (CID 158056558) is 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
The canonical SMILES for 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone is CN(CCO)C(=O)c1ccc(Br)cc1C(=O)c1ccccc1.CN(CCO)Cc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
The InChIKey is FKCXHXWYOZEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3.C17H18BrNO2/c1-19(9-10-20)17(22)14-8-7-13(18)11-15(14)16(21)12-5-3-2-4-6-12;1-19(9-10-20)12-14-7-8-15(18)11-16(14)17(21)13-5-3-2-4-6-13/h2-8,11,20H,9-10H2,1H3;2-8,11,20H,9-10,12H2,1H3.
What are the key properties of 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone has a molecular weight of 710.46 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 158056558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).