methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate

C23H22N4O3 — CID 142051772

IUPACmethyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
SMILES[H]/N=C(\N)c1cccc(OCc2ccc(C(=O)OC)c(-c3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C23H22N4O3/c1-29-23(28)19-9-8-14(13-30-18-7-3-6-17(12-18)22(26)27)10-20(19)15-4-2-5-16(11-15)21(24)25/h2-12H,13H2,1H3,(H3,24,25)(H3,26,27)
InChIKeyBHCVANFWCYBLLB-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.29
Rot. Bonds7

About methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate

methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate (PubChem CID 142051772) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
PubChem CID142051772
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namemethyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
SMILES[H]/N=C(\N)c1cccc(OCc2ccc(C(=O)OC)c(-c3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C23H22N4O3/c1-29-23(28)19-9-8-14(13-30-18-7-3-6-17(12-18)22(26)27)10-20(19)15-4-2-5-16(11-15)21(24)25/h2-12H,13H2,1H3,(H3,24,25)(H3,26,27)
InChIKeyBHCVANFWCYBLLB-UHFFFAOYSA-N
XLogP3.29
TPSA135.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.29
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

3-[(3,4,5-trimethoxyphenyl)methoxy]benzenecarboximidamide
CID 82253908
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate
CID 22626508
3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
CID 173254483
methyl 2-amino-5-(3-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 172649588
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
methyl 2-phenyl-4-(pyridin-3-ylmethoxy)benzoate
CID 10805572
[4-[(3,4-dicarbamimidoylphenoxy)methyl]-2-phenylphenyl]methyl 2-hydroxyacetate
CID 141013884
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate?
The IUPAC name of methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate (CID 142051772) is methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate.
What is the SMILES notation for methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate?
The canonical SMILES for methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate is [H]/N=C(\N)c1cccc(OCc2ccc(C(=O)OC)c(-c3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate?
The InChIKey is BHCVANFWCYBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-29-23(28)19-9-8-14(13-30-18-7-3-6-17(12-18)22(26)27)10-20(19)15-4-2-5-16(11-15)21(24)25/h2-12H,13H2,1H3,(H3,24,25)(H3,26,27).
What are the key properties of methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate?
methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate is sourced from PubChem (CID 142051772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).