N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide

C21H26FN3O3+2 — CID 7285932

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
SMILESC[NH+]1CC[NH+]([C@@H](CNC(=O)c2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24FN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/p+2/t18-/m0/s1
InChIKeyLVEWQSLUWBDJEG-SFHVURJKSA-P
MW387.46 g/mol
LogP-0.56
Rot. Bonds5

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide (PubChem CID 7285932) has the molecular formula C21H26FN3O3+2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
PubChem CID7285932
Molecular FormulaC21H26FN3O3+2
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
SMILESC[NH+]1CC[NH+]([C@@H](CNC(=O)c2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24FN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/p+2/t18-/m0/s1
InChIKeyLVEWQSLUWBDJEG-SFHVURJKSA-P
XLogP-0.56
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
CID 7285909
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42456370
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
CID 8008228
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide (CID 7285932) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide is C[NH+]1CC[NH+]([C@@H](CNC(=O)c2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide?
The InChIKey is LVEWQSLUWBDJEG-SFHVURJKSA-P. The full InChI is InChI=1S/C21H24FN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/p+2/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide has a molecular weight of 387.46 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 7285932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).