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

C21H30FN3O2 — CID 24754043

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIInChI=1S/C21H30FN3O2/c1-3-27-16-7-11-21(2,12-8-16)24-13-9-15(10-14-24)25-18-6-4-5-17(22)19(18)23-20(25)26/h4-6,15-16H,3,7-14H2,1-2H3,(H,23,26)
InChIKeyAKOIJNAEYRCIHD-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.84
Rot. Bonds4

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

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one (PubChem CID 24754043) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one
PubChem CID24754043
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIInChI=1S/C21H30FN3O2/c1-3-27-16-7-11-21(2,12-8-16)24-13-9-15(10-14-24)25-18-6-4-5-17(22)19(18)23-20(25)26/h4-6,15-16H,3,7-14H2,1-2H3,(H,23,26)
InChIKeyAKOIJNAEYRCIHD-UHFFFAOYSA-N
XLogP3.84
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.84
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-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one (CID 24754043) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one is CCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one?
The InChIKey is AKOIJNAEYRCIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-3-27-16-7-11-21(2,12-8-16)24-13-9-15(10-14-24)25-18-6-4-5-17(22)19(18)23-20(25)26/h4-6,15-16H,3,7-14H2,1-2H3,(H,23,26).
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one has a molecular weight of 375.49 g/mol, XLogP of 3.84, 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-1H-benzimidazol-2-one is sourced from PubChem (CID 24754043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).