2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole

C21H25ClN2O2 — CID 110534204

IUPAC2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H25ClN2O2/c1-6-25-19-10-15(9-16(22)20(19)26-11-12(2)3)21-23-17-7-13(4)14(5)8-18(17)24-21/h7-10,12H,6,11H2,1-5H3,(H,23,24)
InChIKeyBNHIEWWQALGAQN-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.93
Rot. Bonds6

About 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole

2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 110534204) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID110534204
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H25ClN2O2/c1-6-25-19-10-15(9-16(22)20(19)26-11-12(2)3)21-23-17-7-13(4)14(5)8-18(17)24-21/h7-10,12H,6,11H2,1-5H3,(H,23,24)
InChIKeyBNHIEWWQALGAQN-UHFFFAOYSA-N
XLogP5.93
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole (CID 110534204) is 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole is CCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)cc(Cl)c1OCC(C)C.
What is the InChIKey of 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is BNHIEWWQALGAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-6-25-19-10-15(9-16(22)20(19)26-11-12(2)3)21-23-17-7-13(4)14(5)8-18(17)24-21/h7-10,12H,6,11H2,1-5H3,(H,23,24).
What are the key properties of 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole?
2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 372.90 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 110534204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).