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

C23H31N4O4+ — CID 7192679

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
SMILESCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1
InChIInChI=1S/C23H30N4O4/c1-26(2)18-10-8-17(9-11-18)20(27-12-14-31-15-13-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1
InChIKeyDBTOJKSJLIEGLV-HXUWFJFHSA-O
MW427.53 g/mol
LogP0.47
Rot. Bonds7

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

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide (PubChem CID 7192679) has the molecular formula C23H31N4O4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
PubChem CID7192679
Molecular FormulaC23H31N4O4+
Molecular Weight427.53 g/mol
Exact Mass427.23
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
SMILESCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1
InChIInChI=1S/C23H30N4O4/c1-26(2)18-10-8-17(9-11-18)20(27-12-14-31-15-13-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1
InChIKeyDBTOJKSJLIEGLV-HXUWFJFHSA-O
XLogP0.47
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-2-(2-methoxyphenoxy)acetamide
CID 7496961
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
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]-N-(2-hydroxyethyl)oxamide
CID 7644906
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
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]benzamide
CID 7496843
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide (CID 7192679) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide is COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide?
The InChIKey is DBTOJKSJLIEGLV-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H30N4O4/c1-26(2)18-10-8-17(9-11-18)20(27-12-14-31-15-13-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide has a molecular weight of 427.53 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide is sourced from PubChem (CID 7192679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).