2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid

C21H22N2O6 — CID 119348107

IUPAC2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1
InChIInChI=1S/C21H22N2O6/c1-28-10-9-23(13-19(24)25)21(27)15-6-4-7-16(11-15)22-20(26)18-12-14-5-2-3-8-17(14)29-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,26)(H,24,25)
InChIKeyRWSBSNNUJBNLCP-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.80
Rot. Bonds8

About 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid

2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 119348107) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID119348107
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1
InChIInChI=1S/C21H22N2O6/c1-28-10-9-23(13-19(24)25)21(27)15-6-4-7-16(11-15)22-20(26)18-12-14-5-2-3-8-17(14)29-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,26)(H,24,25)
InChIKeyRWSBSNNUJBNLCP-UHFFFAOYSA-N
XLogP1.80
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid with MolForge

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Related Compounds

N-[3-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 87003658
6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 119352210
N-[3-[2-(3-methoxyphenoxy)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792953
N-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792754
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18140061
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
2-[1-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]cyclobutyl]acetic acid
CID 120522109
N-[3-(3-cyclohexyloxypropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55821329
N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55825530
N-[3-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119654477

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid (CID 119348107) is 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.
What is the InChIKey of 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is RWSBSNNUJBNLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-28-10-9-23(13-19(24)25)21(27)15-6-4-7-16(11-15)22-20(26)18-12-14-5-2-3-8-17(14)29-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid?
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119348107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).