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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[[benzyl(cyclohexanecarbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931553
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
CID 66604184
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686
N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 58565229
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 18085391
N-benzyl-N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 3215107

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).