2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid

C19H17N3O5 — CID 10090365

IUPAC2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(OCC(=O)O)cc3)c(C)c2c1
InChIInChI=1S/C19H17N3O5/c1-10-14-8-11(18(20)21)2-7-15(14)27-17(10)19(25)22-12-3-5-13(6-4-12)26-9-16(23)24/h2-8H,9H2,1H3,(H3,20,21)(H,22,25)(H,23,24)
InChIKeyLXYJIVQTTACVBR-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid

2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid (PubChem CID 10090365) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
PubChem CID10090365
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(OCC(=O)O)cc3)c(C)c2c1
InChIInChI=1S/C19H17N3O5/c1-10-14-8-11(18(20)21)2-7-15(14)27-17(10)19(25)22-12-3-5-13(6-4-12)26-9-16(23)24/h2-8H,9H2,1H3,(H3,20,21)(H,22,25)(H,23,24)
InChIKeyLXYJIVQTTACVBR-UHFFFAOYSA-N
XLogP2.74
TPSA138.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate
CID 10670773
tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
CID 67721890
2-[4-[(5-carbamimidoylfuro[2,3-b]pyridine-2-carbonyl)amino]phenoxy]acetic acid
CID 10360756
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
N-(4-acetamidophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8701405
5-methoxy-3-methyl-N-[4-(methylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8700218
N-(4-acetylphenyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 7464080
N-(4-chlorophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 9073189
2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
CID 10641830
5-ethyl-3-methyl-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19241097
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
N-[4-(2-hydroxyethyl)phenyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 110922986

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid (CID 10090365) is 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid is [H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(OCC(=O)O)cc3)c(C)c2c1.
What is the InChIKey of 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is LXYJIVQTTACVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-10-14-8-11(18(20)21)2-7-15(14)27-17(10)19(25)22-12-3-5-13(6-4-12)26-9-16(23)24/h2-8H,9H2,1H3,(H3,20,21)(H,22,25)(H,23,24).
What are the key properties of 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid?
2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 367.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 10090365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).