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

C21H31BrClN3O2 — CID 66739975

IUPAC6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride
SMILESCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.Cl
InChIInChI=1S/C21H30BrN3O2.ClH/c1-3-27-17-6-4-15(5-7-17)24-10-8-16(9-11-24)25-20-12-14(2)18(22)13-19(20)23-21(25)26;/h12-13,15-17H,3-11H2,1-2H3,(H,23,26);1H
InChIKeyKDECDPHNLSJOPV-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.81
Rot. Bonds4

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

6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride (PubChem CID 66739975) has the molecular formula C21H31BrClN3O2 and a molecular weight of 472.86 g/mol. Its IUPAC name is 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride
PubChem CID66739975
Molecular FormulaC21H31BrClN3O2
Molecular Weight472.86 g/mol
Exact Mass471.13
IUPAC Name6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride
SMILESCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.Cl
InChIInChI=1S/C21H30BrN3O2.ClH/c1-3-27-17-6-4-15(5-7-17)24-10-8-16(9-11-24)25-20-12-14(2)18(22)13-19(20)23-21(25)26;/h12-13,15-17H,3-11H2,1-2H3,(H,23,26);1H
InChIKeyKDECDPHNLSJOPV-UHFFFAOYSA-N
XLogP4.81
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride (CID 66739975) is 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride is CCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(Br)c(C)cc43)CC2)CC1.Cl.
What is the InChIKey of 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is KDECDPHNLSJOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2.ClH/c1-3-27-17-6-4-15(5-7-17)24-10-8-16(9-11-24)25-20-12-14(2)18(22)13-19(20)23-21(25)26;/h12-13,15-17H,3-11H2,1-2H3,(H,23,26);1H.
What are the key properties of 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride?
6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 472.86 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 66739975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).