2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride

C25H36Cl2F2N4O2 — CID 90664780

IUPAC2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C(C)C)c(F)c2)cc1F.Cl.Cl
InChIInChI=1S/C25H34F2N4O2.2ClH/c1-16(2)30-24(28)20-10-8-18(14-22(20)26)32-12-6-5-7-13-33-19-9-11-21(23(27)15-19)25(29)31-17(3)4;;/h8-11,14-17H,5-7,12-13H2,1-4H3,(H2,28,30)(H2,29,31);2*1H
InChIKeyLZILJSMKEJJIKN-UHFFFAOYSA-N
MW533.49 g/mol
LogP5.66
Rot. Bonds12

About 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride

2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride (PubChem CID 90664780) has the molecular formula C25H36Cl2F2N4O2 and a molecular weight of 533.49 g/mol. Its IUPAC name is 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
PubChem CID90664780
Molecular FormulaC25H36Cl2F2N4O2
Molecular Weight533.49 g/mol
Exact Mass532.22
IUPAC Name2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C(C)C)c(F)c2)cc1F.Cl.Cl
InChIInChI=1S/C25H34F2N4O2.2ClH/c1-16(2)30-24(28)20-10-8-18(14-22(20)26)32-12-6-5-7-13-33-19-9-11-21(23(27)15-19)25(29)31-17(3)4;;/h8-11,14-17H,5-7,12-13H2,1-4H3,(H2,28,30)(H2,29,31);2*1H
InChIKeyLZILJSMKEJJIKN-UHFFFAOYSA-N
XLogP5.66
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 55.66
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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Related Compounds

Pentamidine
CID 4735
Hexamidine
CID 65130
Propamidine
CID 64949
Propamidine dihydrochloride
CID 80467
Pentamidine dihydrochloride
CID 10431865
4,4'-[heptane-1,7-Diylbis(Oxy)]dibenzenecarboximidamide
CID 9929221
4-[[(1R,2R)-2-[(4-carbamimidoylphenoxy)methyl]cyclopropyl]methoxy]benzamidine
CID 480179
4,4'-(1,4-Butanediylbis(oxy))bis-benzenecarboximidamide
CID 129419
N-(2-Methoxy-benzyl)-4-trifluoromethoxy-benzamidine
CID 9797323
N-(3-Methoxy-benzyl)-4-trifluoromethoxy-benzamidine
CID 9862028
N-Benzyl-4-trifluoromethoxy-benzamidine
CID 9904185
N-(3,5-Dimethyl-benzyl)-4-trifluoromethoxy-benzamidine
CID 9927159

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
The IUPAC name of 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride (CID 90664780) is 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/C(C)C)c(F)c2)cc1F.Cl.Cl.
What is the InChIKey of 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
The InChIKey is LZILJSMKEJJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O2.2ClH/c1-16(2)30-24(28)20-10-8-18(14-22(20)26)32-12-6-5-7-13-33-19-9-11-21(23(27)15-19)25(29)31-17(3)4;;/h8-11,14-17H,5-7,12-13H2,1-4H3,(H2,28,30)(H2,29,31);2*1H.
What are the key properties of 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride has a molecular weight of 533.49 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[3-fluoro-4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).