2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride

C26H32Cl3N3O2 — CID 69241633

IUPAC2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN(C)C)cc3[nH]2)o1.Cl.Cl
InChIInChI=1S/C26H30ClN3O2.2ClH/c1-17(2)16-31-24-9-6-20(27)14-19(24)15-21-7-10-25(32-21)26-28-22-8-5-18(11-12-30(3)4)13-23(22)29-26;;/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,29);2*1H
InChIKeyULTDNSSTIDBEEJ-UHFFFAOYSA-N
MW524.92 g/mol
LogP7.05
Rot. Bonds9

About 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride

2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride (PubChem CID 69241633) has the molecular formula C26H32Cl3N3O2 and a molecular weight of 524.92 g/mol. Its IUPAC name is 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
PubChem CID69241633
Molecular FormulaC26H32Cl3N3O2
Molecular Weight524.92 g/mol
Exact Mass523.16
IUPAC Name2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN(C)C)cc3[nH]2)o1.Cl.Cl
InChIInChI=1S/C26H30ClN3O2.2ClH/c1-17(2)16-31-24-9-6-20(27)14-19(24)15-21-7-10-25(32-21)26-28-22-8-5-18(11-12-30(3)4)13-23(22)29-26;;/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,29);2*1H
InChIKeyULTDNSSTIDBEEJ-UHFFFAOYSA-N
XLogP7.05
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride?
The IUPAC name of 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride (CID 69241633) is 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride.
What is the SMILES notation for 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride?
The canonical SMILES for 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN(C)C)cc3[nH]2)o1.Cl.Cl.
What is the InChIKey of 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride?
The InChIKey is ULTDNSSTIDBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2.2ClH/c1-17(2)16-31-24-9-6-20(27)14-19(24)15-21-7-10-25(32-21)26-28-22-8-5-18(11-12-30(3)4)13-23(22)29-26;;/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,29);2*1H.
What are the key properties of 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride?
2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride has a molecular weight of 524.92 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride is sourced from PubChem (CID 69241633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).