N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide

C23H31N4O3+ — CID 7644838

IUPACN-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
SMILESCN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H30N4O3/c1-26(2)20-10-8-19(9-11-20)21(27-12-14-30-15-13-27)17-25-23(29)22(28)24-16-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H,24,28)(H,25,29)/p+1
InChIKeyCCUKPFISNGAYCS-UHFFFAOYSA-O
MW411.53 g/mol
LogP0.14
Rot. Bonds7

About N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide

N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide (PubChem CID 7644838) has the molecular formula C23H31N4O3+ and a molecular weight of 411.53 g/mol. Its IUPAC name is N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
PubChem CID7644838
Molecular FormulaC23H31N4O3+
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC NameN-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
SMILESCN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H30N4O3/c1-26(2)20-10-8-19(9-11-20)21(27-12-14-30-15-13-27)17-25-23(29)22(28)24-16-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H,24,28)(H,25,29)/p+1
InChIKeyCCUKPFISNGAYCS-UHFFFAOYSA-O
XLogP0.14
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7645058
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-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
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'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-prop-2-enyloxamide
CID 7644876
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7192679
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]cyclopropanecarboxamide
CID 7496685
N-benzyl-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639141
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
The IUPAC name of N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide (CID 7644838) is N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide.
What is the SMILES notation for N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
The canonical SMILES for N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide is CN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccccc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
The InChIKey is CCUKPFISNGAYCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O3/c1-26(2)20-10-8-19(9-11-20)21(27-12-14-30-15-13-27)17-25-23(29)22(28)24-16-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3,(H,24,28)(H,25,29)/p+1.
What are the key properties of N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide has a molecular weight of 411.53 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide is sourced from PubChem (CID 7644838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).