N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride

C25H38Cl2N4O2 — CID 90664664

IUPACN'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.Cl
InChIInChI=1S/C25H36N4O2.2ClH/c1-18(2)28-24(26)20-8-12-22(13-9-20)30-16-6-5-7-17-31-23-14-10-21(11-15-23)25(27)29-19(3)4;;/h8-15,18-19H,5-7,16-17H2,1-4H3,(H2,26,28)(H2,27,29);2*1H
InChIKeyPPPKSIIIKGLFAC-UHFFFAOYSA-N
MW497.51 g/mol
LogP5.39
Rot. Bonds12

About N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride

N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 90664664) has the molecular formula C25H38Cl2N4O2 and a molecular weight of 497.51 g/mol. Its IUPAC name is N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
PubChem CID90664664
Molecular FormulaC25H38Cl2N4O2
Molecular Weight497.51 g/mol
Exact Mass496.24
IUPAC NameN'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.Cl
InChIInChI=1S/C25H36N4O2.2ClH/c1-18(2)28-24(26)20-8-12-22(13-9-20)30-16-6-5-7-17-31-23-14-10-21(11-15-23)25(27)29-19(3)4;;/h8-15,18-19H,5-7,16-17H2,1-4H3,(H2,26,28)(H2,27,29);2*1H
InChIKeyPPPKSIIIKGLFAC-UHFFFAOYSA-N
XLogP5.39
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.39
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-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride (CID 90664664) is N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.Cl.
What is the InChIKey of N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is PPPKSIIIKGLFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.2ClH/c1-18(2)28-24(26)20-8-12-22(13-9-20)30-16-6-5-7-17-31-23-14-10-21(11-15-23)25(27)29-19(3)4;;/h8-15,18-19H,5-7,16-17H2,1-4H3,(H2,26,28)(H2,27,29);2*1H.
What are the key properties of N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride?
N'-propan-2-yl-4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 497.51 g/mol, XLogP of 5.39, 12 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-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).