3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride

C23H26Cl2N4O2 — CID 156508315

IUPAC3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(OCc2cc(C)cc(COc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C23H24N4O2.2ClH/c1-15-8-16(13-28-20-6-2-4-18(11-20)22(24)25)10-17(9-15)14-29-21-7-3-5-19(12-21)23(26)27;;/h2-12H,13-14H2,1H3,(H3,24,25)(H3,26,27);2*1H
InChIKeyPEQIVSRAFDUPTR-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.56
Rot. Bonds8

About 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride

3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 156508315) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
PubChem CID156508315
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Name3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(OCc2cc(C)cc(COc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C23H24N4O2.2ClH/c1-15-8-16(13-28-20-6-2-4-18(11-20)22(24)25)10-17(9-15)14-29-21-7-3-5-19(12-21)23(26)27;;/h2-12H,13-14H2,1H3,(H3,24,25)(H3,26,27);2*1H
InChIKeyPEQIVSRAFDUPTR-UHFFFAOYSA-N
XLogP4.56
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.56
H-Bond Donors ≤ 54
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

3-[(3,4,5-trimethoxyphenyl)methoxy]benzenecarboximidamide
CID 82253908
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
CID 173254483
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-[(3-methyl-2-pyridinyl)methoxy]benzenecarboximidamide
CID 112650495
3-[(3,5-dimethylphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657148
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride (CID 156508315) is 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(OCc2cc(C)cc(COc3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is PEQIVSRAFDUPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.2ClH/c1-15-8-16(13-28-20-6-2-4-18(11-20)22(24)25)10-17(9-15)14-29-21-7-3-5-19(12-21)23(26)27;;/h2-12H,13-14H2,1H3,(H3,24,25)(H3,26,27);2*1H.
What are the key properties of 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride?
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 461.39 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 156508315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).