3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium

C16H25N2O3+ — CID 7276859

IUPAC3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H24N2O3/c1-4-18(5-2)12-6-11-17-16(20)14-7-9-15(10-8-14)21-13(3)19/h7-10H,4-6,11-12H2,1-3H3,(H,17,20)/p+1
InChIKeyHEFUFXWXMDLKEJ-UHFFFAOYSA-O
MW293.39 g/mol
LogP0.66
Rot. Bonds8

About 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium

3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium (PubChem CID 7276859) has the molecular formula C16H25N2O3+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium
PubChem CID7276859
Molecular FormulaC16H25N2O3+
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H24N2O3/c1-4-18(5-2)12-6-11-17-16(20)14-7-9-15(10-8-14)21-13(3)19/h7-10H,4-6,11-12H2,1-3H3,(H,17,20)/p+1
InChIKeyHEFUFXWXMDLKEJ-UHFFFAOYSA-O
XLogP0.66
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
diethyl-[3-[(4-phenylbenzoyl)amino]propyl]azanium
CID 7029075
[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium
CID 5124276
3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
CID 2164611
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307
3-[(3,5-dichlorobenzoyl)amino]propyl-diethylazanium chloride
CID 20787024
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
4-methoxy-N-pentylbenzamide
CID 3113360
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
4-methoxy-N-nonylbenzamide
CID 3557385

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium?
The IUPAC name of 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium (CID 7276859) is 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium.
What is the SMILES notation for 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium?
The canonical SMILES for 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium is CC[NH+](CC)CCCNC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium?
The InChIKey is HEFUFXWXMDLKEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2O3/c1-4-18(5-2)12-6-11-17-16(20)14-7-9-15(10-8-14)21-13(3)19/h7-10H,4-6,11-12H2,1-3H3,(H,17,20)/p+1.
What are the key properties of 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium?
3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium has a molecular weight of 293.39 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium is sourced from PubChem (CID 7276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).