ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate

C13H17BrN2O3 — CID 62639298

IUPACethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)NC)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-4-19-13(18)9-5-6-11(10(14)7-9)16-12(17)8(2)15-3/h5-8,15H,4H2,1-3H3,(H,16,17)
InChIKeyNDSMEPPTOLQVIG-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.17
Rot. Bonds5

About ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate

ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate (PubChem CID 62639298) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
PubChem CID62639298
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nameethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)NC)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-4-19-13(18)9-5-6-11(10(14)7-9)16-12(17)8(2)15-3/h5-8,15H,4H2,1-3H3,(H,16,17)
InChIKeyNDSMEPPTOLQVIG-UHFFFAOYSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate (CID 62639298) is ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)NC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate?
The InChIKey is NDSMEPPTOLQVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-19-13(18)9-5-6-11(10(14)7-9)16-12(17)8(2)15-3/h5-8,15H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate?
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate has a molecular weight of 329.19 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate is sourced from PubChem (CID 62639298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).