[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium

C18H30N3O3+ — CID 7496089

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
SMILESCCOC(=O)CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C
InChIInChI=1S/C18H29N3O3/c1-6-24-18(23)12-11-17(22)19-13-16(21(4)5)14-7-9-15(10-8-14)20(2)3/h7-10,16H,6,11-13H2,1-5H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyYMFFLQQJMGGVTP-INIZCTEOSA-O
MW336.46 g/mol
LogP0.40
Rot. Bonds9

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium (PubChem CID 7496089) has the molecular formula C18H30N3O3+ and a molecular weight of 336.46 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
PubChem CID7496089
Molecular FormulaC18H30N3O3+
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
SMILESCCOC(=O)CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C
InChIInChI=1S/C18H29N3O3/c1-6-24-18(23)12-11-17(22)19-13-16(21(4)5)14-7-9-15(10-8-14)20(2)3/h7-10,16H,6,11-13H2,1-5H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyYMFFLQQJMGGVTP-INIZCTEOSA-O
XLogP0.40
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.40
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate
CID 7497721
ethyl 4-[[2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutanoate
CID 60638012
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium
CID 7496139
[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495828
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
CID 7496063
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium (CID 7496089) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium is CCOC(=O)CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium?
The InChIKey is YMFFLQQJMGGVTP-INIZCTEOSA-O. The full InChI is InChI=1S/C18H29N3O3/c1-6-24-18(23)12-11-17(22)19-13-16(21(4)5)14-7-9-15(10-8-14)20(2)3/h7-10,16H,6,11-13H2,1-5H3,(H,19,22)/p+1/t16-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium has a molecular weight of 336.46 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7496089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).