methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate

C21H24BrN3O4 — CID 32701380

IUPACmethyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H24BrN3O4/c1-13-5-6-15(21(28)29-4)10-18(13)24-20(27)12-25(3)11-19(26)23-17-8-7-16(22)9-14(17)2/h5-10H,11-12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyDWECLDYCYWKVJW-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.36
Rot. Bonds7

About methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate (PubChem CID 32701380) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
PubChem CID32701380
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Namemethyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H24BrN3O4/c1-13-5-6-15(21(28)29-4)10-18(13)24-20(27)12-25(3)11-19(26)23-17-8-7-16(22)9-14(17)2/h5-10H,11-12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyDWECLDYCYWKVJW-UHFFFAOYSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

4-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 31378107
methyl 4-methyl-3-[[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetyl]amino]benzoate
CID 8711615
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methylpropyl)acetamide
CID 9303536
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 26582779
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
methyl 3-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]-4-methylbenzoate
CID 8799678
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108528189
methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate
CID 46405782

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate (CID 32701380) is methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)c1.
What is the InChIKey of methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate?
The InChIKey is DWECLDYCYWKVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-13-5-6-15(21(28)29-4)10-18(13)24-20(27)12-25(3)11-19(26)23-17-8-7-16(22)9-14(17)2/h5-10H,11-12H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate has a molecular weight of 462.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 32701380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).