N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride

C21H30Cl2N4O2 — CID 90665158

IUPACN'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
SMILESC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C)cc2)cc1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-24-20(22)16-6-10-18(11-7-16)26-14-4-3-5-15-27-19-12-8-17(9-13-19)21(23)25-2;;/h6-13H,3-5,14-15H2,1-2H3,(H2,22,24)(H2,23,25);2*1H
InChIKeyPSJFZMAGGDPXLC-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.83
Rot. Bonds10

About N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride

N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 90665158) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
PubChem CID90665158
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC NameN'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
SMILESC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C)cc2)cc1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-24-20(22)16-6-10-18(11-7-16)26-14-4-3-5-15-27-19-12-8-17(9-13-19)21(23)25-2;;/h6-13H,3-5,14-15H2,1-2H3,(H2,22,24)(H2,23,25);2*1H
InChIKeyPSJFZMAGGDPXLC-UHFFFAOYSA-N
XLogP3.83
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride (CID 90665158) is N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride is C/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C)cc2)cc1.Cl.Cl.
What is the InChIKey of N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is PSJFZMAGGDPXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.2ClH/c1-24-20(22)16-6-10-18(11-7-16)26-14-4-3-5-15-27-19-12-8-17(9-13-19)21(23)25-2;;/h6-13H,3-5,14-15H2,1-2H3,(H2,22,24)(H2,23,25);2*1H.
What are the key properties of N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90665158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).