2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride

C22H28Cl2N4O2 — CID 90664295

IUPAC2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride
SMILESCl.Cl.c1cc(OCCCCOc2cccc(C3=NCCN3)c2)cc(C2=NCCN2)c1
InChIInChI=1S/C22H26N4O2.2ClH/c1(13-27-19-7-3-5-17(15-19)21-23-9-10-24-21)2-14-28-20-8-4-6-18(16-20)22-25-11-12-26-22;;/h3-8,15-16H,1-2,9-14H2,(H,23,24)(H,25,26);2*1H
InChIKeyQQHSTKADOIUNBP-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.47
Rot. Bonds9

About 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride

2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride (PubChem CID 90664295) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride.

Molecular Properties

Compound Name2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride
PubChem CID90664295
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride
SMILESCl.Cl.c1cc(OCCCCOc2cccc(C3=NCCN3)c2)cc(C2=NCCN2)c1
InChIInChI=1S/C22H26N4O2.2ClH/c1(13-27-19-7-3-5-17(15-19)21-23-9-10-24-21)2-14-28-20-8-4-6-18(16-20)22-25-11-12-26-22;;/h3-8,15-16H,1-2,9-14H2,(H,23,24)(H,25,26);2*1H
InChIKeyQQHSTKADOIUNBP-UHFFFAOYSA-N
XLogP3.47
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
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 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
The IUPAC name of 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride (CID 90664295) is 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride.
What is the SMILES notation for 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
The canonical SMILES for 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride is Cl.Cl.c1cc(OCCCCOc2cccc(C3=NCCN3)c2)cc(C2=NCCN2)c1.
What is the InChIKey of 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
The InChIKey is QQHSTKADOIUNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.2ClH/c1(13-27-19-7-3-5-17(15-19)21-23-9-10-24-21)2-14-28-20-8-4-6-18(16-20)22-25-11-12-26-22;;/h3-8,15-16H,1-2,9-14H2,(H,23,24)(H,25,26);2*1H.
What are the key properties of 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride has a molecular weight of 451.40 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]butoxy]phenyl]-4,5-dihydro-1H-imidazole;dihydrochloride is sourced from PubChem (CID 90664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).