[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium

C17H29N2O4+ — CID 101121358

IUPAC[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
SMILESCCOC[C@@H](O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
InChIInChI=1S/C17H28N2O4/c1-5-22-12-15(20)13-23-16-8-6-14(7-9-16)18-17(21)10-11-19(2,3)4/h6-9,15,20H,5,10-13H2,1-4H3/p+1/t15-/m1/s1
InChIKeyJFTZBHROOWNSMG-OAHLLOKOSA-O
MW325.43 g/mol
LogP1.50
Rot. Bonds10

About [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium

[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium (PubChem CID 101121358) has the molecular formula C17H29N2O4+ and a molecular weight of 325.43 g/mol. Its IUPAC name is [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
PubChem CID101121358
Molecular FormulaC17H29N2O4+
Molecular Weight325.43 g/mol
Exact Mass325.21
IUPAC Name[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
SMILESCCOC[C@@H](O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
InChIInChI=1S/C17H28N2O4/c1-5-22-12-15(20)13-23-16-8-6-14(7-9-16)18-17(21)10-11-19(2,3)4/h6-9,15,20H,5,10-13H2,1-4H3/p+1/t15-/m1/s1
InChIKeyJFTZBHROOWNSMG-OAHLLOKOSA-O
XLogP1.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium (CID 101121358) is [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium is CCOC[C@@H](O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1.
What is the InChIKey of [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium?
The InChIKey is JFTZBHROOWNSMG-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H28N2O4/c1-5-22-12-15(20)13-23-16-8-6-14(7-9-16)18-17(21)10-11-19(2,3)4/h6-9,15,20H,5,10-13H2,1-4H3/p+1/t15-/m1/s1.
What are the key properties of [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium?
[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium has a molecular weight of 325.43 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 101121358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).