1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride

C18H24Cl2N4O2 — CID 67440471

IUPAC1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride
SMILESCl.Cl.c1cn(CCCOc2ccc(OCCCn3ccnc3)cc2)cn1
InChIInChI=1S/C18H22N4O2.2ClH/c1(9-21-11-7-19-15-21)13-23-17-3-5-18(6-4-17)24-14-2-10-22-12-8-20-16-22;;/h3-8,11-12,15-16H,1-2,9-10,13-14H2;2*1H
InChIKeyNPFRZSSEALCBAH-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.86
Rot. Bonds10

About 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride

1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride (PubChem CID 67440471) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride.

Molecular Properties

Compound Name1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride
PubChem CID67440471
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride
SMILESCl.Cl.c1cn(CCCOc2ccc(OCCCn3ccnc3)cc2)cn1
InChIInChI=1S/C18H22N4O2.2ClH/c1(9-21-11-7-19-15-21)13-23-17-3-5-18(6-4-17)24-14-2-10-22-12-8-20-16-22;;/h3-8,11-12,15-16H,1-2,9-10,13-14H2;2*1H
InChIKeyNPFRZSSEALCBAH-UHFFFAOYSA-N
XLogP3.86
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride?
The IUPAC name of 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride (CID 67440471) is 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride.
What is the SMILES notation for 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride?
The canonical SMILES for 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride is Cl.Cl.c1cn(CCCOc2ccc(OCCCn3ccnc3)cc2)cn1.
What is the InChIKey of 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride?
The InChIKey is NPFRZSSEALCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.2ClH/c1(9-21-11-7-19-15-21)13-23-17-3-5-18(6-4-17)24-14-2-10-22-12-8-20-16-22;;/h3-8,11-12,15-16H,1-2,9-10,13-14H2;2*1H.
What are the key properties of 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride?
1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride has a molecular weight of 399.32 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride is sourced from PubChem (CID 67440471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).