methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate

C17H17BrN2O3 — CID 109041303

IUPACmethyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCNc1ccccc1Br
InChIInChI=1S/C17H17BrN2O3/c1-23-17(22)12-6-2-4-8-14(12)20-16(21)10-11-19-15-9-5-3-7-13(15)18/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyNUCBDOHFNNGVOI-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate

methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate (PubChem CID 109041303) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
PubChem CID109041303
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Namemethyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCNc1ccccc1Br
InChIInChI=1S/C17H17BrN2O3/c1-23-17(22)12-6-2-4-8-14(12)20-16(21)10-11-19-15-9-5-3-7-13(15)18/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyNUCBDOHFNNGVOI-UHFFFAOYSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275
methyl 2-[[2-[(2-bromobenzoyl)amino]acetyl]amino]benzoate
CID 112999796
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693
3-(2-bromoanilino)-N-(2-chlorophenyl)propanamide
CID 109037837
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251
methyl 2-[3-(butan-2-ylamino)propanoylamino]benzoate
CID 109013203
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate (CID 109041303) is methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCNc1ccccc1Br.
What is the InChIKey of methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate?
The InChIKey is NUCBDOHFNNGVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-23-17(22)12-6-2-4-8-14(12)20-16(21)10-11-19-15-9-5-3-7-13(15)18/h2-9,19H,10-11H2,1H3,(H,20,21).
What are the key properties of methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate?
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate has a molecular weight of 377.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate is sourced from PubChem (CID 109041303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).