3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride

C26H25ClN4O2 — CID 90643748

IUPAC3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(COc2cccc3c(OCc4cccc(/C(N)=N/[H])c4)cccc23)c1
InChIInChI=1S/C26H24N4O2.ClH/c27-25(28)19-7-1-5-17(13-19)15-31-23-11-3-10-22-21(23)9-4-12-24(22)32-16-18-6-2-8-20(14-18)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H
InChIKeySQBVVHQJRVILBQ-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.99
Rot. Bonds8

About 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride

3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride (PubChem CID 90643748) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride
PubChem CID90643748
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(COc2cccc3c(OCc4cccc(/C(N)=N/[H])c4)cccc23)c1
InChIInChI=1S/C26H24N4O2.ClH/c27-25(28)19-7-1-5-17(13-19)15-31-23-11-3-10-22-21(23)9-4-12-24(22)32-16-18-6-2-8-20(14-18)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H
InChIKeySQBVVHQJRVILBQ-UHFFFAOYSA-N
XLogP4.99
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride (CID 90643748) is 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(COc2cccc3c(OCc4cccc(/C(N)=N/[H])c4)cccc23)c1.
What is the InChIKey of 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride?
The InChIKey is SQBVVHQJRVILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2.ClH/c27-25(28)19-7-1-5-17(13-19)15-31-23-11-3-10-22-21(23)9-4-12-24(22)32-16-18-6-2-8-20(14-18)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H.
What are the key properties of 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride?
3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride has a molecular weight of 460.97 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-carbamimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 90643748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).