2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid

C14H16N2O5 — CID 106238438

IUPAC2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
SMILESNC(=O)COCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H16N2O5/c15-12(17)8-20-6-5-16-7-11-13(14(18)19)9-3-1-2-4-10(9)21-11/h1-4,16H,5-8H2,(H2,15,17)(H,18,19)
InChIKeyWYYCLBWPUHZFIM-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.72
Rot. Bonds8

About 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid

2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 106238438) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID106238438
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
SMILESNC(=O)COCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H16N2O5/c15-12(17)8-20-6-5-16-7-11-13(14(18)19)9-3-1-2-4-10(9)21-11/h1-4,16H,5-8H2,(H2,15,17)(H,18,19)
InChIKeyWYYCLBWPUHZFIM-UHFFFAOYSA-N
XLogP0.72
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2352610
N-cycloheptyl-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 2536679
N-pentan-3-yl-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2078313
N-cycloheptyl-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 2506100
5-({[(2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)-3-furoic acid
CID 674054
5-{[(2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid ethyl ester
CID 646669
Ethyl 5-tert-butyl-2-({[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)furan-3-carboxylate
CID 1154664
N-(1-benzofuran-2-ylcarbonyl)alanine
CID 3243589
4-[2-({3-[(Dimethylamino)methyl]-1-benzofuran-2-yl}formamido)ethoxy]benzoic acid
CID 24971311
2-[[[(4-Methoxyphenyl)-oxomethyl]amino]methyl]-5-phenyl-3-furancarboxylic acid
CID 1254675
N-(3-methylbutyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2081684
N-(2-methylpropyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2108821

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid (CID 106238438) is 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid is NC(=O)COCCNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is WYYCLBWPUHZFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c15-12(17)8-20-6-5-16-7-11-13(14(18)19)9-3-1-2-4-10(9)21-11/h1-4,16H,5-8H2,(H2,15,17)(H,18,19).
What are the key properties of 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 106238438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).