2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride

C27H32Cl2N4O2 — CID 44530437

IUPAC2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)o1.Cl
InChIInChI=1S/C27H31ClN4O2.ClH/c1-18(2)17-33-25-8-4-20(28)14-19(25)15-22-6-9-26(34-22)27-29-23-7-5-21(16-24(23)30-27)32-12-10-31(3)11-13-32;/h4-9,14,16,18H,10-13,15,17H2,1-3H3,(H,29,30);1H
InChIKeyMBKBDOLKQCWJRN-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.28
Rot. Bonds7

About 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride

2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride (PubChem CID 44530437) has the molecular formula C27H32Cl2N4O2 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride
PubChem CID44530437
Molecular FormulaC27H32Cl2N4O2
Molecular Weight515.49 g/mol
Exact Mass514.19
IUPAC Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)o1.Cl
InChIInChI=1S/C27H31ClN4O2.ClH/c1-18(2)17-33-25-8-4-20(28)14-19(25)15-22-6-9-26(34-22)27-29-23-7-5-21(16-24(23)30-27)32-12-10-31(3)11-13-32;/h4-9,14,16,18H,10-13,15,17H2,1-3H3,(H,29,30);1H
InChIKeyMBKBDOLKQCWJRN-UHFFFAOYSA-N
XLogP6.28
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride (CID 44530437) is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)o1.Cl.
What is the InChIKey of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
The InChIKey is MBKBDOLKQCWJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2.ClH/c1-18(2)17-33-25-8-4-20(28)14-19(25)15-22-6-9-26(34-22)27-29-23-7-5-21(16-24(23)30-27)32-12-10-31(3)11-13-32;/h4-9,14,16,18H,10-13,15,17H2,1-3H3,(H,29,30);1H.
What are the key properties of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride has a molecular weight of 515.49 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 44530437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).