ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate

C21H22BrNO3 — CID 58565224

IUPACethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate
SMILESCCOC(=O)c1ccc(Br)c(CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C21H22BrNO3/c1-2-26-21(25)17-10-11-19(22)18(12-17)14-23(20(24)16-8-9-16)13-15-6-4-3-5-7-15/h3-7,10-12,16H,2,8-9,13-14H2,1H3
InChIKeyRPJGDRJJNXPDFY-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.56
Rot. Bonds7

About ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate

ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate (PubChem CID 58565224) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate.

Molecular Properties

Compound Nameethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate
PubChem CID58565224
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Nameethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate
SMILESCCOC(=O)c1ccc(Br)c(CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C21H22BrNO3/c1-2-26-21(25)17-10-11-19(22)18(12-17)14-23(20(24)16-8-9-16)13-15-6-4-3-5-7-15/h3-7,10-12,16H,2,8-9,13-14H2,1H3
InChIKeyRPJGDRJJNXPDFY-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate?
The IUPAC name of ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate (CID 58565224) is ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate.
What is the SMILES notation for ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate?
The canonical SMILES for ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate is CCOC(=O)c1ccc(Br)c(CN(Cc2ccccc2)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate?
The InChIKey is RPJGDRJJNXPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-2-26-21(25)17-10-11-19(22)18(12-17)14-23(20(24)16-8-9-16)13-15-6-4-3-5-7-15/h3-7,10-12,16H,2,8-9,13-14H2,1H3.
What are the key properties of ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate?
ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate has a molecular weight of 416.32 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate is sourced from PubChem (CID 58565224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).