N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen

C17H46FN3O3 — CID 142623156

IUPACN-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen
SMILESCC.CC.CC(=O)NCC(F)C(C)(C)OCCNCCOCCN.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H28FN3O3.2C2H6.3H2/c1-11(18)17-10-12(14)13(2,3)20-9-6-16-5-8-19-7-4-15;2*1-2;;;/h12,16H,4-10,15H2,1-3H3,(H,17,18);2*1-2H3;3*1H
InChIKeyYKEQIDCGNFAQFK-UHFFFAOYSA-N
MW359.57 g/mol
LogP2.61
Rot. Bonds12

About N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen

N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen (PubChem CID 142623156) has the molecular formula C17H46FN3O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen
PubChem CID142623156
Molecular FormulaC17H46FN3O3
Molecular Weight359.57 g/mol
Exact Mass359.35
IUPAC NameN-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen
SMILESCC.CC.CC(=O)NCC(F)C(C)(C)OCCNCCOCCN.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H28FN3O3.2C2H6.3H2/c1-11(18)17-10-12(14)13(2,3)20-9-6-16-5-8-19-7-4-15;2*1-2;;;/h12,16H,4-10,15H2,1-3H3,(H,17,18);2*1-2H3;3*1H
InChIKeyYKEQIDCGNFAQFK-UHFFFAOYSA-N
XLogP2.61
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen?
The IUPAC name of N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen (CID 142623156) is N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen?
The canonical SMILES for N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen is CC.CC.CC(=O)NCC(F)C(C)(C)OCCNCCOCCN.[H][H].[H][H].[H][H].
What is the InChIKey of N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen?
The InChIKey is YKEQIDCGNFAQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FN3O3.2C2H6.3H2/c1-11(18)17-10-12(14)13(2,3)20-9-6-16-5-8-19-7-4-15;2*1-2;;;/h12,16H,4-10,15H2,1-3H3,(H,17,18);2*1-2H3;3*1H.
What are the key properties of N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen?
N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen has a molecular weight of 359.57 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen is sourced from PubChem (CID 142623156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).