ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate

C16H18BrNO4 — CID 78901773

IUPACethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C16H18BrNO4/c1-4-18(9-14(19)21-5-2)16(20)15-10(3)12-8-11(17)6-7-13(12)22-15/h6-8H,4-5,9H2,1-3H3
InChIKeyBQYVNPXLKFUNMV-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate

ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate (PubChem CID 78901773) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
PubChem CID78901773
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C16H18BrNO4/c1-4-18(9-14(19)21-5-2)16(20)15-10(3)12-8-11(17)6-7-13(12)22-15/h6-8H,4-5,9H2,1-3H3
InChIKeyBQYVNPXLKFUNMV-UHFFFAOYSA-N
XLogP3.53
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-(diethylamino)-2-oxoethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 39947725
methyl 2-[ethyl-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 61383254
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
5-bromo-N-ethyl-3-methyl-N-phenyl-1-benzofuran-2-carboxamide
CID 18190752
N-(1-aminopropan-2-yl)-5-bromo-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 119582014
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
5-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 107482857
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
N-ethyl-5-methoxy-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 8960895
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate (CID 78901773) is ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)c1oc2ccc(Br)cc2c1C.
What is the InChIKey of ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate?
The InChIKey is BQYVNPXLKFUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-4-18(9-14(19)21-5-2)16(20)15-10(3)12-8-11(17)6-7-13(12)22-15/h6-8H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate?
ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate has a molecular weight of 368.23 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate is sourced from PubChem (CID 78901773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).