2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C21H34FN3O2+2 — CID 9436251

IUPAC2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H]2CCCC[C@H]2C)CC1
InChIInChI=1S/C21H32FN3O2/c1-16-5-3-4-6-19(16)23-21(26)15-25-11-9-24(10-12-25)14-17-13-18(22)7-8-20(17)27-2/h7-8,13,16,19H,3-6,9-12,14-15H2,1-2H3,(H,23,26)/p+2/t16-,19-/m1/s1
InChIKeyMPAYSMFGODFQJH-VQIMIIECSA-P
MW379.52 g/mol
LogP-0.19
Rot. Bonds6

About 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 9436251) has the molecular formula C21H34FN3O2+2 and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID9436251
Molecular FormulaC21H34FN3O2+2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H]2CCCC[C@H]2C)CC1
InChIInChI=1S/C21H32FN3O2/c1-16-5-3-4-6-19(16)23-21(26)15-25-11-9-24(10-12-25)14-17-13-18(22)7-8-20(17)27-2/h7-8,13,16,19H,3-6,9-12,14-15H2,1-2H3,(H,23,26)/p+2/t16-,19-/m1/s1
InChIKeyMPAYSMFGODFQJH-VQIMIIECSA-P
XLogP-0.19
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9436385
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9442923
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7224248
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 9436251) is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H]2CCCC[C@H]2C)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is MPAYSMFGODFQJH-VQIMIIECSA-P. The full InChI is InChI=1S/C21H32FN3O2/c1-16-5-3-4-6-19(16)23-21(26)15-25-11-9-24(10-12-25)14-17-13-18(22)7-8-20(17)27-2/h7-8,13,16,19H,3-6,9-12,14-15H2,1-2H3,(H,23,26)/p+2/t16-,19-/m1/s1.
What are the key properties of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 379.52 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 9436251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).