N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide

C22H29FN3O2+ — CID 7496720

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H28FN3O2/c1-25(2)20-9-5-18(6-10-20)21(26-11-13-28-14-12-26)16-24-22(27)15-17-3-7-19(23)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyNKPZAOGTNJDWIU-NRFANRHFSA-O
MW386.49 g/mol
LogP1.21
Rot. Bonds7

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 7496720) has the molecular formula C22H29FN3O2+ and a molecular weight of 386.49 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
PubChem CID7496720
Molecular FormulaC22H29FN3O2+
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H28FN3O2/c1-25(2)20-9-5-18(6-10-20)21(26-11-13-28-14-12-26)16-24-22(27)15-17-3-7-19(23)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyNKPZAOGTNJDWIU-NRFANRHFSA-O
XLogP1.21
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]pentanamide
CID 7496640
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496721
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
CID 7496685
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 7496961
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 7495843
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496943

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide (CID 7496720) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide is CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is NKPZAOGTNJDWIU-NRFANRHFSA-O. The full InChI is InChI=1S/C22H28FN3O2/c1-25(2)20-9-5-18(6-10-20)21(26-11-13-28-14-12-26)16-24-22(27)15-17-3-7-19(23)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 386.49 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 7496720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).