methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate

C16H18N2O4 — CID 44593610

IUPACmethyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate
SMILESC=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12
InChIInChI=1S/C16H18N2O4/c1-3-4-15(19)17-8-7-11-10-22-14-6-5-12(9-13(11)14)18-16(20)21-2/h3,5-6,9-10H,1,4,7-8H2,2H3,(H,17,19)(H,18,20)
InChIKeyUOEGGYOPOMYPQQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.85
Rot. Bonds6

About methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate

methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate (PubChem CID 44593610) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate
PubChem CID44593610
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate
SMILESC=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12
InChIInChI=1S/C16H18N2O4/c1-3-4-15(19)17-8-7-11-10-22-14-6-5-12(9-13(11)14)18-16(20)21-2/h3,5-6,9-10H,1,4,7-8H2,2H3,(H,17,19)(H,18,20)
InChIKeyUOEGGYOPOMYPQQ-UHFFFAOYSA-N
XLogP2.85
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate?
The IUPAC name of methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate (CID 44593610) is methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate?
The canonical SMILES for methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate is C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12.
What is the InChIKey of methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate?
The InChIKey is UOEGGYOPOMYPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-4-15(19)17-8-7-11-10-22-14-6-5-12(9-13(11)14)18-16(20)21-2/h3,5-6,9-10H,1,4,7-8H2,2H3,(H,17,19)(H,18,20).
What are the key properties of methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate?
methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate has a molecular weight of 302.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-(but-3-enoylamino)ethyl]-1-benzofuran-5-yl]carbamate is sourced from PubChem (CID 44593610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).