N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride

C23H34Cl2N4O2 — CID 90664401

IUPACN'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.Cl
InChIInChI=1S/C23H32N4O2.2ClH/c1-16(2)26-22(24)18-6-10-20(11-7-18)28-14-5-15-29-21-12-8-19(9-13-21)23(25)27-17(3)4;;/h6-13,16-17H,5,14-15H2,1-4H3,(H2,24,26)(H2,25,27);2*1H
InChIKeyKGNLREQHDSGZOX-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.61
Rot. Bonds10

About N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride

N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 90664401) has the molecular formula C23H34Cl2N4O2 and a molecular weight of 469.46 g/mol. Its IUPAC name is N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride
PubChem CID90664401
Molecular FormulaC23H34Cl2N4O2
Molecular Weight469.46 g/mol
Exact Mass468.21
IUPAC NameN'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.Cl
InChIInChI=1S/C23H32N4O2.2ClH/c1-16(2)26-22(24)18-6-10-20(11-7-18)28-14-5-15-29-21-12-8-19(9-13-21)23(25)27-17(3)4;;/h6-13,16-17H,5,14-15H2,1-4H3,(H2,24,26)(H2,25,27);2*1H
InChIKeyKGNLREQHDSGZOX-UHFFFAOYSA-N
XLogP4.61
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.61
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'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride (CID 90664401) is N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.Cl.
What is the InChIKey of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is KGNLREQHDSGZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.2ClH/c1-16(2)26-22(24)18-6-10-20(11-7-18)28-14-5-15-29-21-12-8-19(9-13-21)23(25)27-17(3)4;;/h6-13,16-17H,5,14-15H2,1-4H3,(H2,24,26)(H2,25,27);2*1H.
What are the key properties of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 469.46 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).