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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Related Compounds

5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 69173475
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride
CID 69108252
4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 69314248
7-fluoro-3-[1-(4-methylcyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 69091210
6-chloro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 66740411
1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluorobenzene-1,2-diamine
CID 67344064
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one
CID 42598831
7-fluoro-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117206134
methyl 2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 91042796
1-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-methyl-3,4-dihydroquinolin-2-one
CID 42599072
ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 162194377
ethyl 4-(4-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69176194

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).