6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid

C22H24N2O5 — CID 119352210

IUPAC6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1
InChIInChI=1S/C22H24N2O5/c25-20(26)11-2-1-5-12-23-21(27)16-8-6-9-17(13-16)24-22(28)19-14-15-7-3-4-10-18(15)29-19/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,23,27)(H,24,28)(H,25,26)
InChIKeyFKBJYYHTDQMPKM-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.00
Rot. Bonds9

About 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid

6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid (PubChem CID 119352210) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid
PubChem CID119352210
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1
InChIInChI=1S/C22H24N2O5/c25-20(26)11-2-1-5-12-23-21(27)16-8-6-9-17(13-16)24-22(28)19-14-15-7-3-4-10-18(15)29-19/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,23,27)(H,24,28)(H,25,26)
InChIKeyFKBJYYHTDQMPKM-UHFFFAOYSA-N
XLogP3.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
N-[3-(3-cyclohexyloxypropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55821329
N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55793040
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18140061
N-[3-[2-(3-methoxyphenoxy)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792953
N-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792440
2-[1-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]cyclobutyl]acetic acid
CID 120522109
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389
N-[3-(2-piperidin-3-ylethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119556997
N-[3-(2-piperidin-3-ylethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119556996
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
N-[3-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55803381

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid (CID 119352210) is 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1.
What is the InChIKey of 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid?
The InChIKey is FKBJYYHTDQMPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-20(26)11-2-1-5-12-23-21(27)16-8-6-9-17(13-16)24-22(28)19-14-15-7-3-4-10-18(15)29-19/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid?
6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid has a molecular weight of 396.44 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 119352210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).