methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate

C17H17BrN2O3 — CID 34075251

IUPACmethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccccc2Br)c1C
InChIInChI=1S/C17H17BrN2O3/c1-11-12(17(22)23-2)6-5-9-14(11)19-10-16(21)20-15-8-4-3-7-13(15)18/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyCZRDIUZREXQMRO-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate

methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate (PubChem CID 34075251) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
PubChem CID34075251
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Namemethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccccc2Br)c1C
InChIInChI=1S/C17H17BrN2O3/c1-11-12(17(22)23-2)6-5-9-14(11)19-10-16(21)20-15-8-4-3-7-13(15)18/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyCZRDIUZREXQMRO-UHFFFAOYSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 3-[[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]amino]-2-methylbenzoate
CID 34075412
2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543564
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075159
methyl 2-[[2-[(2-bromobenzoyl)amino]acetyl]amino]benzoate
CID 112999796
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
N-(2-bromophenyl)-2-(4-methoxyanilino)acetamide
CID 28585942
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 109010077

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate (CID 34075251) is methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NCC(=O)Nc2ccccc2Br)c1C.
What is the InChIKey of methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate?
The InChIKey is CZRDIUZREXQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-11-12(17(22)23-2)6-5-9-14(11)19-10-16(21)20-15-8-4-3-7-13(15)18/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate?
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate has a molecular weight of 377.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate is sourced from PubChem (CID 34075251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).