3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

C17H17BrN2O2 — CID 2100223

IUPAC3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrN2O2/c1-12-6-8-15(9-7-12)19-16(21)11-20(2)17(22)13-4-3-5-14(18)10-13/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyQBACAJGUISKZEX-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.47
Rot. Bonds4

About 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (PubChem CID 2100223) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
PubChem CID2100223
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrN2O2/c1-12-6-8-15(9-7-12)19-16(21)11-20(2)17(22)13-4-3-5-14(18)10-13/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyQBACAJGUISKZEX-UHFFFAOYSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (CID 2100223) is 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The InChIKey is QBACAJGUISKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-12-6-8-15(9-7-12)19-16(21)11-20(2)17(22)13-4-3-5-14(18)10-13/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide has a molecular weight of 361.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 2100223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).