[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

C23H33N4O3+ — CID 7639277

IUPAC[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1
InChIInChI=1S/C23H32N4O3/c1-26(2)19-10-8-18(9-11-19)21(27(3)4)16-25-23(29)22(28)24-15-14-17-6-12-20(30-5)13-7-17/h6-13,21H,14-16H2,1-5H3,(H,24,28)(H,25,29)/p+1/t21-/m1/s1
InChIKeyPSBXOJCUETVIPH-OAQYLSRUSA-O
MW413.54 g/mol
LogP0.42
Rot. Bonds9

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

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (PubChem CID 7639277) has the molecular formula C23H33N4O3+ and a molecular weight of 413.54 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
PubChem CID7639277
Molecular FormulaC23H33N4O3+
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1
InChIInChI=1S/C23H32N4O3/c1-26(2)19-10-8-18(9-11-19)21(27(3)4)16-25-23(29)22(28)24-15-14-17-6-12-20(30-5)13-7-17/h6-13,21H,14-16H2,1-5H3,(H,24,28)(H,25,29)/p+1/t21-/m1/s1
InChIKeyPSBXOJCUETVIPH-OAQYLSRUSA-O
XLogP0.42
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.42
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 [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639202
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-methoxyanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192136
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 43996700
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639300
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 16889384
N'-(2,2-dimethoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44997779
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639281
N'-[2-(dimethylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44996184
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 43996628
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 43956384

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (CID 7639277) is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The InChIKey is PSBXOJCUETVIPH-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H32N4O3/c1-26(2)19-10-8-18(9-11-19)21(27(3)4)16-25-23(29)22(28)24-15-14-17-6-12-20(30-5)13-7-17/h6-13,21H,14-16H2,1-5H3,(H,24,28)(H,25,29)/p+1/t21-/m1/s1.
What are the key properties of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium has a molecular weight of 413.54 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7639277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).