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

C20H33N4O3+ — CID 7645048

IUPACN'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H32N4O3/c1-20(2,3)22-19(26)18(25)21-14-17(24-10-12-27-13-11-24)15-6-8-16(9-7-15)23(4)5/h6-9,17H,10-14H2,1-5H3,(H,21,25)(H,22,26)/p+1/t17-/m1/s1
InChIKeyYURPPBQEBOESHV-QGZVFWFLSA-O
MW377.51 g/mol
LogP-0.26
Rot. Bonds5

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

N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide (PubChem CID 7645048) has the molecular formula C20H33N4O3+ and a molecular weight of 377.51 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
PubChem CID7645048
Molecular FormulaC20H33N4O3+
Molecular Weight377.51 g/mol
Exact Mass377.25
IUPAC NameN'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H32N4O3/c1-20(2,3)22-19(26)18(25)21-14-17(24-10-12-27-13-11-24)15-6-8-16(9-7-15)23(4)5/h6-9,17H,10-14H2,1-5H3,(H,21,25)(H,22,26)/p+1/t17-/m1/s1
InChIKeyYURPPBQEBOESHV-QGZVFWFLSA-O
XLogP-0.26
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 5-0.26
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'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
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-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-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
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-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]pentanamide
CID 7496640
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]-2,6-difluorobenzamide
CID 7496714
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide (CID 7645048) is N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[NH+]2CCOCC2)cc1.
What is the InChIKey of N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
The InChIKey is YURPPBQEBOESHV-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H32N4O3/c1-20(2,3)22-19(26)18(25)21-14-17(24-10-12-27-13-11-24)15-6-8-16(9-7-15)23(4)5/h6-9,17H,10-14H2,1-5H3,(H,21,25)(H,22,26)/p+1/t17-/m1/s1.
What are the key properties of N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide?
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide has a molecular weight of 377.51 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide is sourced from PubChem (CID 7645048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).