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

C22H33BrClN3O2 — CID 66739736

IUPAC6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.Cl
InChIInChI=1S/C22H32BrN3O2.ClH/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);1H
InChIKeyLVVZGXUHEFDBAI-UHFFFAOYSA-N
MW486.88 g/mol
LogP5.20
Rot. Bonds5

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

6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 66739736) has the molecular formula C22H33BrClN3O2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID66739736
Molecular FormulaC22H33BrClN3O2
Molecular Weight486.88 g/mol
Exact Mass485.14
IUPAC Name6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.Cl
InChIInChI=1S/C22H32BrN3O2.ClH/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);1H
InChIKeyLVVZGXUHEFDBAI-UHFFFAOYSA-N
XLogP5.20
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.20
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;hydrochloride?
The IUPAC name of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (CID 66739736) is 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is CCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.Cl.
What is the InChIKey of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is LVVZGXUHEFDBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O2.ClH/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);1H.
What are the key properties of 6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
6-bromo-5-methyl-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 486.88 g/mol, XLogP of 5.20, 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;hydrochloride is sourced from PubChem (CID 66739736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).