tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate

C22H23N3O5 — CID 67721890

IUPACtert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2coc(C(=O)Nc3ccc(OCC(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/C22H23N3O5/c1-22(2,3)30-18(26)12-28-16-8-6-15(7-9-16)25-21(27)19-17-10-13(20(23)24)4-5-14(17)11-29-19/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,27)
InChIKeyWVGHYOZISPIVMD-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.69
Rot. Bonds6

About tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate

tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate (PubChem CID 67721890) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
PubChem CID67721890
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2coc(C(=O)Nc3ccc(OCC(=O)OC(C)(C)C)cc3)c2c1
InChIInChI=1S/C22H23N3O5/c1-22(2,3)30-18(26)12-28-16-8-6-15(7-9-16)25-21(27)19-17-10-13(20(23)24)4-5-14(17)11-29-19/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,27)
InChIKeyWVGHYOZISPIVMD-UHFFFAOYSA-N
XLogP3.69
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
CID 10644932
tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate
CID 10670773
2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
CID 10090365
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
CID 10765524
tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate
CID 23370049
tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
CID 10574395
ethyl 2-[4-[(5-cyano-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
CID 67673656
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
2-[4-[(5-carbamimidoylfuro[2,3-b]pyridine-2-carbonyl)amino]phenoxy]acetic acid
CID 10360756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate (CID 67721890) is tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate is [H]/N=C(\N)c1ccc2coc(C(=O)Nc3ccc(OCC(=O)OC(C)(C)C)cc3)c2c1.
What is the InChIKey of tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate?
The InChIKey is WVGHYOZISPIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-22(2,3)30-18(26)12-28-16-8-6-15(7-9-16)25-21(27)19-17-10-13(20(23)24)4-5-14(17)11-29-19/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,27).
What are the key properties of tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate?
tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate has a molecular weight of 409.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 67721890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).