methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate

C22H20N2O3 — CID 22626508

IUPACmethyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(COc2ccccc2-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C22H20N2O3/c1-26-22(25)19-8-3-2-6-17(19)18-7-4-5-9-20(18)27-14-15-10-12-16(13-11-15)21(23)24/h2-13H,14H2,1H3,(H3,23,24)
InChIKeyHOEQPLPHKSXSEU-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate

methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate (PubChem CID 22626508) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate
PubChem CID22626508
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namemethyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(COc2ccccc2-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C22H20N2O3/c1-26-22(25)19-8-3-2-6-17(19)18-7-4-5-9-20(18)27-14-15-10-12-16(13-11-15)21(23)24/h2-13H,14H2,1H3,(H3,23,24)
InChIKeyHOEQPLPHKSXSEU-UHFFFAOYSA-N
XLogP4.00
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
4-[(2-propoxyphenoxy)methyl]benzenecarboximidamide
CID 24700707
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
methyl 2-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]benzoate
CID 86748479
methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
CID 142051772
2-[(4-methoxyphenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 82253513
4-[(3-chloro-2-fluorophenoxy)methyl]benzenecarboximidamide
CID 116689241
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate
CID 22626001
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate?
The IUPAC name of methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate (CID 22626508) is methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate?
The canonical SMILES for methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate is [H]/N=C(\N)c1ccc(COc2ccccc2-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate?
The InChIKey is HOEQPLPHKSXSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-26-22(25)19-8-3-2-6-17(19)18-7-4-5-9-20(18)27-14-15-10-12-16(13-11-15)21(23)24/h2-13H,14H2,1H3,(H3,23,24).
What are the key properties of methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate?
methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate is sourced from PubChem (CID 22626508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).