[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

C22H31N4O3+ — CID 7639300

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCOc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C
InChIInChI=1S/C22H30N4O3/c1-25(2)18-12-10-16(11-13-18)19(26(3)4)15-24-22(28)21(27)23-14-17-8-6-7-9-20(17)29-5/h6-13,19H,14-15H2,1-5H3,(H,23,27)(H,24,28)/p+1/t19-/m0/s1
InChIKeyVAEZMFLTQMMDCU-IBGZPJMESA-O
MW399.52 g/mol
LogP0.38
Rot. Bonds8

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (PubChem CID 7639300) has the molecular formula C22H31N4O3+ and a molecular weight of 399.52 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
PubChem CID7639300
Molecular FormulaC22H31N4O3+
Molecular Weight399.52 g/mol
Exact Mass399.24
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCOc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C
InChIInChI=1S/C22H30N4O3/c1-25(2)18-12-10-16(11-13-18)19(26(3)4)15-24-22(28)21(27)23-14-17-8-6-7-9-20(17)29-5/h6-13,19H,14-15H2,1-5H3,(H,23,27)(H,24,28)/p+1/t19-/m0/s1
InChIKeyVAEZMFLTQMMDCU-IBGZPJMESA-O
XLogP0.38
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.38
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'}

Analyze [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

N'-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 18583527
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639277
[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496032
[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7192147
N-[(2-methoxyphenyl)methyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2175728
N'-[1-(4-ethylphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 108511080
[(1S)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-1-carbonylamino)ethyl]-dimethylazanium
CID 7496006
N'-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 124892004
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
N'-[4-(dimethylamino)phenyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 7585527

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (CID 7639300) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The InChIKey is VAEZMFLTQMMDCU-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30N4O3/c1-25(2)18-12-10-16(11-13-18)19(26(3)4)15-24-22(28)21(27)23-14-17-8-6-7-9-20(17)29-5/h6-13,19H,14-15H2,1-5H3,(H,23,27)(H,24,28)/p+1/t19-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium has a molecular weight of 399.52 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7639300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).