2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C24H21N3O4 — CID 153350753

IUPAC2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1N
InChIInChI=1S/C24H21N3O4/c25-22-17(5-3-6-18(22)24(26)27)19-11-14(10-16-8-9-30-23(16)19)13-31-20-7-2-1-4-15(20)12-21(28)29/h1-11H,12-13,25H2,(H3,26,27)(H,28,29)
InChIKeyURACEDNVUKAEGY-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.17
Rot. Bonds7

About 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 153350753) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID153350753
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1N
InChIInChI=1S/C24H21N3O4/c25-22-17(5-3-6-18(22)24(26)27)19-11-14(10-16-8-9-30-23(16)19)13-31-20-7-2-1-4-15(20)12-21(28)29/h1-11H,12-13,25H2,(H3,26,27)(H,28,29)
InChIKeyURACEDNVUKAEGY-UHFFFAOYSA-N
XLogP4.17
TPSA135.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560751
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561208
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560214
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 153350753) is 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is [H]/N=C(\N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1N.
What is the InChIKey of 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is URACEDNVUKAEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c25-22-17(5-3-6-18(22)24(26)27)19-11-14(10-16-8-9-30-23(16)19)13-31-20-7-2-1-4-15(20)12-21(28)29/h1-11H,12-13,25H2,(H3,26,27)(H,28,29).
What are the key properties of 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 153350753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).