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

C18H19ClN2O5 — CID 113118132

IUPACmethyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCN(Cc2ccco2)C(C)=O)c1
InChIInChI=1S/C18H19ClN2O5/c1-12(22)21(11-14-4-3-9-26-14)8-7-17(23)20-16-10-13(18(24)25-2)5-6-15(16)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)
InChIKeyKQQNCILWFVBCQC-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.10
Rot. Bonds7

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

methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate (PubChem CID 113118132) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
PubChem CID113118132
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Namemethyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCN(Cc2ccco2)C(C)=O)c1
InChIInChI=1S/C18H19ClN2O5/c1-12(22)21(11-14-4-3-9-26-14)8-7-17(23)20-16-10-13(18(24)25-2)5-6-15(16)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)
InChIKeyKQQNCILWFVBCQC-UHFFFAOYSA-N
XLogP3.10
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[acetyl(furan-2-ylmethyl)amino]acetyl]amino]-4-chlorobenzoate
CID 113161111
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
3-[acetyl(furan-2-ylmethyl)amino]-N-(2-phenoxyphenyl)propanamide
CID 113118157
methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
CID 31891304
3-[acetyl(furan-2-ylmethyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 113118178
3-[acetyl(furan-2-ylmethyl)amino]-N-(3,4-dimethylphenyl)propanamide
CID 113118081
3-[acetyl(furan-2-ylmethyl)amino]-N-[4-(diethylamino)phenyl]propanamide
CID 113118135
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[[6-(furan-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155349
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate (CID 113118132) is methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCN(Cc2ccco2)C(C)=O)c1.
What is the InChIKey of methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate?
The InChIKey is KQQNCILWFVBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-12(22)21(11-14-4-3-9-26-14)8-7-17(23)20-16-10-13(18(24)25-2)5-6-15(16)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate?
methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate has a molecular weight of 378.81 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 113118132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).