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

C26H31Cl2N3O2 — CID 44530679

IUPAC2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN(C)C)cc3[nH]2)o1.Cl
InChIInChI=1S/C26H30ClN3O2.ClH/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);1H
InChIKeyWRFHGBNRUHVCEI-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.63
Rot. Bonds9

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

2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 44530679) has the molecular formula C26H31Cl2N3O2 and a molecular weight of 488.46 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;hydrochloride.

Molecular Properties

Compound Name2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID44530679
Molecular FormulaC26H31Cl2N3O2
Molecular Weight488.46 g/mol
Exact Mass487.18
IUPAC Name2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN(C)C)cc3[nH]2)o1.Cl
InChIInChI=1S/C26H30ClN3O2.ClH/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);1H
InChIKeyWRFHGBNRUHVCEI-UHFFFAOYSA-N
XLogP6.63
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.63
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;hydrochloride?
The IUPAC name of 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride (CID 44530679) is 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CCN(C)C)cc3[nH]2)o1.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;hydrochloride?
The InChIKey is WRFHGBNRUHVCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2.ClH/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);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;hydrochloride?
2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 488.46 g/mol, XLogP of 6.63, 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;hydrochloride is sourced from PubChem (CID 44530679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).