6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one

C22H32BrN3O2 — CID 24967018

IUPAC6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1
InChIInChI=1S/C22H32BrN3O2/c1-3-12-28-18-6-4-16(5-7-18)25-10-8-17(9-11-25)26-21-13-15(2)19(23)14-20(21)24-22(26)27/h13-14,16-18H,3-12H2,1-2H3,(H,24,27)
InChIKeyZQJDLJUFKITTQA-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.78
Rot. Bonds5

About 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one

6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 24967018) has the molecular formula C22H32BrN3O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID24967018
Molecular FormulaC22H32BrN3O2
Molecular Weight450.42 g/mol
Exact Mass449.17
IUPAC Name6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1
InChIInChI=1S/C22H32BrN3O2/c1-3-12-28-18-6-4-16(5-7-18)25-10-8-17(9-11-25)26-21-13-15(2)19(23)14-20(21)24-22(26)27/h13-14,16-18H,3-12H2,1-2H3,(H,24,27)
InChIKeyZQJDLJUFKITTQA-UHFFFAOYSA-N
XLogP4.78
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 24967018) is 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one is CCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.
What is the InChIKey of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZQJDLJUFKITTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O2/c1-3-12-28-18-6-4-16(5-7-18)25-10-8-17(9-11-25)26-21-13-15(2)19(23)14-20(21)24-22(26)27/h13-14,16-18H,3-12H2,1-2H3,(H,24,27).
What are the key properties of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 450.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 24967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).