3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one

C22H32FN3O2 — CID 24753962

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cc(C)cc43)CC2)CC1
InChIInChI=1S/C22H32FN3O2/c1-4-28-17-5-9-22(3,10-6-17)25-11-7-16(8-12-25)26-19-14-15(2)13-18(23)20(19)24-21(26)27/h13-14,16-17H,4-12H2,1-3H3,(H,24,27)
InChIKeyZYXGXNNBDLTPQD-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.15
Rot. Bonds4

About 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one (PubChem CID 24753962) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one
PubChem CID24753962
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cc(C)cc43)CC2)CC1
InChIInChI=1S/C22H32FN3O2/c1-4-28-17-5-9-22(3,10-6-17)25-11-7-16(8-12-25)26-19-14-15(2)13-18(23)20(19)24-21(26)27/h13-14,16-17H,4-12H2,1-3H3,(H,24,27)
InChIKeyZYXGXNNBDLTPQD-UHFFFAOYSA-N
XLogP4.15
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one (CID 24753962) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one is CCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cc(C)cc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one?
The InChIKey is ZYXGXNNBDLTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-4-28-17-5-9-22(3,10-6-17)25-11-7-16(8-12-25)26-19-14-15(2)13-18(23)20(19)24-21(26)27/h13-14,16-17H,4-12H2,1-3H3,(H,24,27).
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one has a molecular weight of 389.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 24753962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).