4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride

C26H25ClN4O2 — CID 90643757

IUPAC4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)c3ccccc3c2)cc1
InChIInChI=1S/C26H24N4O2.ClH/c27-25(28)18-5-9-22(10-6-18)31-15-17-13-20-3-1-2-4-24(20)21(14-17)16-32-23-11-7-19(8-12-23)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H
InChIKeyZGMXBKPMZNPXJG-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.99
Rot. Bonds8

About 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride

4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride (PubChem CID 90643757) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride
PubChem CID90643757
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)c3ccccc3c2)cc1
InChIInChI=1S/C26H24N4O2.ClH/c27-25(28)18-5-9-22(10-6-18)31-15-17-13-20-3-1-2-4-24(20)21(14-17)16-32-23-11-7-19(8-12-23)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H
InChIKeyZGMXBKPMZNPXJG-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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Related Compounds

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[(2-fluorophenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 42656905
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
CID 157409962
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329
3-fluoro-4-(phenoxymethyl)benzenecarboximidamide;dihydrochloride
CID 175793778
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
CID 159866014
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
CID 157409960
4-[(2,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 55045519
4-[(2,3-difluorophenyl)methoxy]benzenecarboximidamide
CID 43658904
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride (CID 90643757) is 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)c3ccccc3c2)cc1.
What is the InChIKey of 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is ZGMXBKPMZNPXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2.ClH/c27-25(28)18-5-9-22(10-6-18)31-15-17-13-20-3-1-2-4-24(20)21(14-17)16-32-23-11-7-19(8-12-23)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H.
What are the key properties of 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride?
4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]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 4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 90643757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).