[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium

C23H31N2O3+ — CID 8796515

IUPAC[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium
SMILESCCC(=O)c1ccc(OCC(=O)NC[C@H](c2ccc(CC)cc2)[NH+](C)C)cc1
InChIInChI=1S/C23H30N2O3/c1-5-17-7-9-18(10-8-17)21(25(3)4)15-24-23(27)16-28-20-13-11-19(12-14-20)22(26)6-2/h7-14,21H,5-6,15-16H2,1-4H3,(H,24,27)/p+1/t21-/m1/s1
InChIKeyBADXHSBLHHZKPH-OAQYLSRUSA-O
MW383.51 g/mol
LogP2.22
Rot. Bonds10

About [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium

[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium (PubChem CID 8796515) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium
PubChem CID8796515
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium
SMILESCCC(=O)c1ccc(OCC(=O)NC[C@H](c2ccc(CC)cc2)[NH+](C)C)cc1
InChIInChI=1S/C23H30N2O3/c1-5-17-7-9-18(10-8-17)21(25(3)4)15-24-23(27)16-28-20-13-11-19(12-14-20)22(26)6-2/h7-14,21H,5-6,15-16H2,1-4H3,(H,24,27)/p+1/t21-/m1/s1
InChIKeyBADXHSBLHHZKPH-OAQYLSRUSA-O
XLogP2.22
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

N-[2-(methylamino)propyl]-2-(4-propanoylphenoxy)acetamide
CID 120828053
2-(4-ethylphenoxy)-N-(2-methylpropyl)acetamide
CID 1120997
[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2110509
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788220
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318318
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8961201
N-[2-(diethylamino)-2-phenylethyl]-2-(4-ethylphenoxy)acetamide
CID 45155375
N-(3-amino-2-methylpropyl)-2-(4-ethylphenoxy)acetamide
CID 119996402
N-(3,3-difluoro-2-hydroxypropyl)-2-(4-ethylphenoxy)acetamide
CID 103770190
N-(3,3-diphenylpropyl)-2-(4-propanoylphenoxy)acetamide
CID 7935611
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(4-propanoylphenoxy)acetamide
CID 26447428
[(1R)-1-(4-ethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796400

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium (CID 8796515) is [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium is CCC(=O)c1ccc(OCC(=O)NC[C@H](c2ccc(CC)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium?
The InChIKey is BADXHSBLHHZKPH-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-5-17-7-9-18(10-8-17)21(25(3)4)15-24-23(27)16-28-20-13-11-19(12-14-20)22(26)6-2/h7-14,21H,5-6,15-16H2,1-4H3,(H,24,27)/p+1/t21-/m1/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium?
[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium has a molecular weight of 383.51 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 8796515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).