N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide

C20H21F2N2O4+ — CID 7285628

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
SMILESO=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1c(F)cccc1F
InChIInChI=1S/C20H20F2N2O4/c21-14-2-1-3-15(22)19(14)20(25)23-11-16(24-6-8-26-9-7-24)13-4-5-17-18(10-13)28-12-27-17/h1-5,10,16H,6-9,11-12H2,(H,23,25)/p+1/t16-/m0/s1
InChIKeyIEJDBDVCGAHFDQ-INIZCTEOSA-O
MW391.39 g/mol
LogP1.08
Rot. Bonds5

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide (PubChem CID 7285628) has the molecular formula C20H21F2N2O4+ and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
PubChem CID7285628
Molecular FormulaC20H21F2N2O4+
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
SMILESO=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1c(F)cccc1F
InChIInChI=1S/C20H20F2N2O4/c21-14-2-1-3-15(22)19(14)20(25)23-11-16(24-6-8-26-9-7-24)13-4-5-17-18(10-13)28-12-27-17/h1-5,10,16H,6-9,11-12H2,(H,23,25)/p+1/t16-/m0/s1
InChIKeyIEJDBDVCGAHFDQ-INIZCTEOSA-O
XLogP1.08
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide with MolForge

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Related Compounds

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-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7285631
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
2-fluoro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 2311589
2-fluoro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 6595995
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
CID 7280717
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide
CID 7285730
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide (CID 7285628) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide is O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1c(F)cccc1F.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
The InChIKey is IEJDBDVCGAHFDQ-INIZCTEOSA-O. The full InChI is InChI=1S/C20H20F2N2O4/c21-14-2-1-3-15(22)19(14)20(25)23-11-16(24-6-8-26-9-7-24)13-4-5-17-18(10-13)28-12-27-17/h1-5,10,16H,6-9,11-12H2,(H,23,25)/p+1/t16-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide has a molecular weight of 391.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 7285628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).