N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide

C21H28N3O2+ — CID 7496843

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H27N3O2/c1-23(2)19-10-8-17(9-11-19)20(24-12-14-26-15-13-24)16-22-21(25)18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,22,25)/p+1
InChIKeyQQTSEKONIQUBQP-UHFFFAOYSA-O
MW354.47 g/mol
LogP1.14
Rot. Bonds6

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide (PubChem CID 7496843) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
PubChem CID7496843
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H27N3O2/c1-23(2)19-10-8-17(9-11-19)20(24-12-14-26-15-13-24)16-22-21(25)18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,22,25)/p+1
InChIKeyQQTSEKONIQUBQP-UHFFFAOYSA-O
XLogP1.14
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.14
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-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
CID 7496865
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
CID 7496685
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide (CID 7496843) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide is CN(C)c1ccc(C(CNC(=O)c2ccccc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide?
The InChIKey is QQTSEKONIQUBQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-23(2)19-10-8-17(9-11-19)20(24-12-14-26-15-13-24)16-22-21(25)18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,22,25)/p+1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide has a molecular weight of 354.47 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide is sourced from PubChem (CID 7496843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).