4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide

C18H18BrClN2O4 — CID 38622669

IUPAC4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc(OC)c1Br
InChIInChI=1S/C18H18BrClN2O4/c1-22(10-16(23)21-13-6-4-5-12(20)9-13)18(24)11-7-14(25-2)17(19)15(8-11)26-3/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyCEDCIBGHBYLNTD-UHFFFAOYSA-N
MW441.71 g/mol
LogP3.83
Rot. Bonds6

About 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide

4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide (PubChem CID 38622669) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide
PubChem CID38622669
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC Name4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc(OC)c1Br
InChIInChI=1S/C18H18BrClN2O4/c1-22(10-16(23)21-13-6-4-5-12(20)9-13)18(24)11-7-14(25-2)17(19)15(8-11)26-3/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyCEDCIBGHBYLNTD-UHFFFAOYSA-N
XLogP3.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
CID 33284692
N-(2-anilino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 46418355
3-benzamido-N-[2-(3-chloroanilino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 38620709
3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-5-methoxy-N-methyl-4-(2-methylpropoxy)benzamide
CID 9439299
N-[2-(3-chloroanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)-N-methylbutanamide
CID 38624172
N-[2-(3-chloroanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylpropanamide
CID 38621423
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 119294381
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 18112252
4-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719433
3,5-dichloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 31186118
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 38623146

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide (CID 38622669) is 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc(OC)c1Br.
What is the InChIKey of 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide?
The InChIKey is CEDCIBGHBYLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-22(10-16(23)21-13-6-4-5-12(20)9-13)18(24)11-7-14(25-2)17(19)15(8-11)26-3/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide?
4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 441.71 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 38622669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).