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

C21H31ClFN3O2 — CID 67345221

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1.Cl
InChIInChI=1S/C21H30FN3O2.ClH/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);1H
InChIKeyBDPCVFYCBVSKQJ-UHFFFAOYSA-N
MW411.95 g/mol
LogP4.27
Rot. Bonds4

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

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride (PubChem CID 67345221) has the molecular formula C21H31ClFN3O2 and a molecular weight of 411.95 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride
PubChem CID67345221
Molecular FormulaC21H31ClFN3O2
Molecular Weight411.95 g/mol
Exact Mass411.21
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1.Cl
InChIInChI=1S/C21H30FN3O2.ClH/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);1H
InChIKeyBDPCVFYCBVSKQJ-UHFFFAOYSA-N
XLogP4.27
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 54.27
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;hydrochloride?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride (CID 67345221) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride is CCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1.Cl.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is BDPCVFYCBVSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2.ClH/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);1H.
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 4.27, 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;hydrochloride is sourced from PubChem (CID 67345221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).