ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate

C26H31FN2O4 — CID 66778829

IUPACethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3cccc(F)c3c2C)C(C)C)cc1
InChIInChI=1S/C26H31FN2O4/c1-6-32-22(30)14-15-29(5)26(31)18-10-12-19(13-11-18)28-24(16(2)3)25-17(4)23-20(27)8-7-9-21(23)33-25/h7-13,16,24,28H,6,14-15H2,1-5H3
InChIKeyBYNUFIPQZQNYBT-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.71
Rot. Bonds9

About ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate

ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66778829) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66778829
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Nameethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3cccc(F)c3c2C)C(C)C)cc1
InChIInChI=1S/C26H31FN2O4/c1-6-32-22(30)14-15-29(5)26(31)18-10-12-19(13-11-18)28-24(16(2)3)25-17(4)23-20(27)8-7-9-21(23)33-25/h7-13,16,24,28H,6,14-15H2,1-5H3
InChIKeyBYNUFIPQZQNYBT-UHFFFAOYSA-N
XLogP5.71
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate with MolForge

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Related Compounds

3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 67490732
3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 159635781
ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778108
ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
CID 66778821
ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66777783
ethyl 3-[(2-fluoro-6-hydroxybenzoyl)-methylamino]propanoate
CID 104917099
ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate
CID 79035694
ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
CID 112705954
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
CID 67490717
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate (CID 66778829) is ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3cccc(F)c3c2C)C(C)C)cc1.
What is the InChIKey of ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is BYNUFIPQZQNYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-6-32-22(30)14-15-29(5)26(31)18-10-12-19(13-11-18)28-24(16(2)3)25-17(4)23-20(27)8-7-9-21(23)33-25/h7-13,16,24,28H,6,14-15H2,1-5H3.
What are the key properties of ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate?
ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 454.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).