methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate

C17H17ClN2O5 — CID 113161111

IUPACmethyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(Cc2ccco2)C(C)=O)c1
InChIInChI=1S/C17H17ClN2O5/c1-11(21)20(9-13-4-3-7-25-13)10-16(22)19-15-8-12(17(23)24-2)5-6-14(15)18/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyUERSUYQOFBYJQH-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.71
Rot. Bonds6

About methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate

methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate (PubChem CID 113161111) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate
PubChem CID113161111
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Namemethyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(Cc2ccco2)C(C)=O)c1
InChIInChI=1S/C17H17ClN2O5/c1-11(21)20(9-13-4-3-7-25-13)10-16(22)19-15-8-12(17(23)24-2)5-6-14(15)18/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyUERSUYQOFBYJQH-UHFFFAOYSA-N
XLogP2.71
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
CID 113118132
2-[acetyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 113161143
3-[acetyl(furan-2-ylmethyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113118133
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115860
2-[acetyl(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 113161076
methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
CID 31891304
methyl 4-chloro-3-[[6-(furan-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155349
3-chloro-N-(furan-2-ylmethyl)-4,5-dimethoxy-N-[2-(2-methoxyanilino)-2-oxoethyl]benzamide
CID 4781645
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]benzoate
CID 86851547
3,4-dichloro-N-(furan-2-ylmethyl)-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3663549

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate (CID 113161111) is methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(Cc2ccco2)C(C)=O)c1.
What is the InChIKey of methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate?
The InChIKey is UERSUYQOFBYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-11(21)20(9-13-4-3-7-25-13)10-16(22)19-15-8-12(17(23)24-2)5-6-14(15)18/h3-8H,9-10H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate has a molecular weight of 364.79 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113161111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).