methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate

C14H16N2O4 — CID 18174981

IUPACmethyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1
InChIInChI=1S/C14H16N2O4/c1-9(17)15-6-5-10-8-20-13-4-3-11(7-12(10)13)16-14(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyZINMQJVLELNGRZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.29
Rot. Bonds4

About methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate

methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate (PubChem CID 18174981) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate
PubChem CID18174981
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1
InChIInChI=1S/C14H16N2O4/c1-9(17)15-6-5-10-8-20-13-4-3-11(7-12(10)13)16-14(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyZINMQJVLELNGRZ-UHFFFAOYSA-N
XLogP2.29
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate?
The IUPAC name of methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate (CID 18174981) is methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate?
The canonical SMILES for methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate is COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1.
What is the InChIKey of methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate?
The InChIKey is ZINMQJVLELNGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(17)15-6-5-10-8-20-13-4-3-11(7-12(10)13)16-14(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate?
methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate has a molecular weight of 276.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate is sourced from PubChem (CID 18174981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).