2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide

C19H32IN3O4 — CID 13416865

IUPAC2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide
SMILESCC[N+](CC)(CC)CCNC(=O)COc1ccc(OC(=O)N(C)C)cc1.[I-]
InChIInChI=1S/C19H31N3O4.HI/c1-6-22(7-2,8-3)14-13-20-18(23)15-25-16-9-11-17(12-10-16)26-19(24)21(4)5;/h9-12H,6-8,13-15H2,1-5H3;1H
InChIKeyJRIRJSKSNKYNQR-UHFFFAOYSA-N
MW493.39 g/mol
LogP-0.88
Rot. Bonds10

About 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide

2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide (PubChem CID 13416865) has the molecular formula C19H32IN3O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide.

Molecular Properties

Compound Name2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide
PubChem CID13416865
Molecular FormulaC19H32IN3O4
Molecular Weight493.39 g/mol
Exact Mass493.14
IUPAC Name2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide
SMILESCC[N+](CC)(CC)CCNC(=O)COc1ccc(OC(=O)N(C)C)cc1.[I-]
InChIInChI=1S/C19H31N3O4.HI/c1-6-22(7-2,8-3)14-13-20-18(23)15-25-16-9-11-17(12-10-16)26-19(24)21(4)5;/h9-12H,6-8,13-15H2,1-5H3;1H
InChIKeyJRIRJSKSNKYNQR-UHFFFAOYSA-N
XLogP-0.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propylacetamide
CID 30128294
3-[[2-(4-aminophenoxy)acetyl]amino]-N,N-dimethylpropanamide
CID 61103897
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
methyl N-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]carbamate
CID 47059935
2-[4-[(2-methylsulfanylacetyl)amino]phenoxy]-N-propylacetamide
CID 47077568
N-(2-hydroxyethyl)-2-(4-methylsulfanylphenoxy)acetamide
CID 63648820
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
CID 159419255
2-[[2-(4-phenylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163146
2-(4-chlorophenoxy)-N-[2-(diethylcarbamoylamino)ethyl]acetamide
CID 108573295
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide?
The IUPAC name of 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide (CID 13416865) is 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide.
What is the SMILES notation for 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide?
The canonical SMILES for 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide is CC[N+](CC)(CC)CCNC(=O)COc1ccc(OC(=O)N(C)C)cc1.[I-].
What is the InChIKey of 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide?
The InChIKey is JRIRJSKSNKYNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4.HI/c1-6-22(7-2,8-3)14-13-20-18(23)15-25-16-9-11-17(12-10-16)26-19(24)21(4)5;/h9-12H,6-8,13-15H2,1-5H3;1H.
What are the key properties of 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide?
2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide has a molecular weight of 493.39 g/mol, XLogP of -0.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dimethylcarbamoyloxy)phenoxy]acetyl]amino]ethyl-triethylazanium iodide is sourced from PubChem (CID 13416865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).