methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate

C16H18N2O4 — CID 109018697

IUPACmethyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNCc2ccco2)c1
InChIInChI=1S/C16H18N2O4/c1-21-16(20)12-4-2-5-13(10-12)18-15(19)7-8-17-11-14-6-3-9-22-14/h2-6,9-10,17H,7-8,11H2,1H3,(H,18,19)
InChIKeyYRASBGBROWQLDO-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.18
Rot. Bonds7

About methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate

methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate (PubChem CID 109018697) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
PubChem CID109018697
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNCc2ccco2)c1
InChIInChI=1S/C16H18N2O4/c1-21-16(20)12-4-2-5-13(10-12)18-15(19)7-8-17-11-14-6-3-9-22-14/h2-6,9-10,17H,7-8,11H2,1H3,(H,18,19)
InChIKeyYRASBGBROWQLDO-UHFFFAOYSA-N
XLogP2.18
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 26364910
3-(furan-2-ylmethylamino)-N-[3-(3-piperidin-1-ylpropanoylamino)phenyl]propanamide
CID 123393062
methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
CID 109017143
2-(furan-2-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 1133386
N-(furan-2-ylmethyl)-3-[[2-(furan-2-ylmethylamino)acetyl]amino]benzamide
CID 54818637
methyl 3-(furan-2-ylcarbamoylamino)benzoate
CID 108868628
N'-(3-acetylphenyl)-N-(furan-2-ylmethyl)propanediamide
CID 108945142
methyl 3-[[5-(furan-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109279589
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(furan-2-carbonylcarbamoylamino)benzoate
CID 2806361
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate (CID 109018697) is methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCNCc2ccco2)c1.
What is the InChIKey of methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate?
The InChIKey is YRASBGBROWQLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-16(20)12-4-2-5-13(10-12)18-15(19)7-8-17-11-14-6-3-9-22-14/h2-6,9-10,17H,7-8,11H2,1H3,(H,18,19).
What are the key properties of methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate?
methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate is sourced from PubChem (CID 109018697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).