N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide

C20H22FN2O4+ — CID 7285695

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c21-16-4-1-14(2-5-16)20(24)22-12-17(23-7-9-25-10-8-23)15-3-6-18-19(11-15)27-13-26-18/h1-6,11,17H,7-10,12-13H2,(H,22,24)/p+1/t17-/m1/s1
InChIKeyBCLDPBDPHFYFMB-QGZVFWFLSA-O
MW373.40 g/mol
LogP0.94
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide (PubChem CID 7285695) has the molecular formula C20H22FN2O4+ and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
PubChem CID7285695
Molecular FormulaC20H22FN2O4+
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c21-16-4-1-14(2-5-16)20(24)22-12-17(23-7-9-25-10-8-23)15-3-6-18-19(11-15)27-13-26-18/h1-6,11,17H,7-10,12-13H2,(H,22,24)/p+1/t17-/m1/s1
InChIKeyBCLDPBDPHFYFMB-QGZVFWFLSA-O
XLogP0.94
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
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-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
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-[(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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide (CID 7285695) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide is O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide?
The InChIKey is BCLDPBDPHFYFMB-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H21FN2O4/c21-16-4-1-14(2-5-16)20(24)22-12-17(23-7-9-25-10-8-23)15-3-6-18-19(11-15)27-13-26-18/h1-6,11,17H,7-10,12-13H2,(H,22,24)/p+1/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide has a molecular weight of 373.40 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide is sourced from PubChem (CID 7285695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).