4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid

C22H31FN2O6S — CID 19794927

IUPAC4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc(OCCCCCOc2cc(F)ccc2OC(C)C)cc1
InChIInChI=1S/C21H27FN2O3.CH4O3S/c1-15(2)27-19-11-8-17(22)14-20(19)26-13-5-3-4-12-25-18-9-6-16(7-10-18)21(23)24;1-5(2,3)4/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,23,24);1H3,(H,2,3,4)
InChIKeyGZEPDUJVQBHGPK-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.03
Rot. Bonds11

About 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid

4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid (PubChem CID 19794927) has the molecular formula C22H31FN2O6S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid.

Molecular Properties

Compound Name4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid
PubChem CID19794927
Molecular FormulaC22H31FN2O6S
Molecular Weight470.56 g/mol
Exact Mass470.19
IUPAC Name4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc(OCCCCCOc2cc(F)ccc2OC(C)C)cc1
InChIInChI=1S/C21H27FN2O3.CH4O3S/c1-15(2)27-19-11-8-17(22)14-20(19)26-13-5-3-4-12-25-18-9-6-16(7-10-18)21(23)24;1-5(2,3)4/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,23,24);1H3,(H,2,3,4)
InChIKeyGZEPDUJVQBHGPK-UHFFFAOYSA-N
XLogP4.03
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794928
4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794890
methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
CID 19794921
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-octoxybenzenecarboximidamide
CID 3302492
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(2,3-dimethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794906

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid?
The IUPAC name of 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid (CID 19794927) is 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid.
What is the SMILES notation for 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid?
The canonical SMILES for 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid is CS(=O)(=O)O.[H]/N=C(\N)c1ccc(OCCCCCOc2cc(F)ccc2OC(C)C)cc1.
What is the InChIKey of 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid?
The InChIKey is GZEPDUJVQBHGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3.CH4O3S/c1-15(2)27-19-11-8-17(22)14-20(19)26-13-5-3-4-12-25-18-9-6-16(7-10-18)21(23)24;1-5(2,3)4/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,23,24);1H3,(H,2,3,4).
What are the key properties of 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid?
4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid has a molecular weight of 470.56 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid is sourced from PubChem (CID 19794927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).