N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid

C18H28F3N3O7 — CID 137440158

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O5.C2HF3O2/c17-7-10-23-12-13-24-11-8-18-14(20)4-2-1-3-9-19-15(21)5-6-16(19)22;3-2(4,5)1(6)7/h5-6H,1-4,7-13,17H2,(H,18,20);(H,6,7)
InChIKeyBYLIJFWADAIPAU-UHFFFAOYSA-N
MW455.43 g/mol
LogP0.21
Rot. Bonds14

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 137440158) has the molecular formula C18H28F3N3O7 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
PubChem CID137440158
Molecular FormulaC18H28F3N3O7
Molecular Weight455.43 g/mol
Exact Mass455.19
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O5.C2HF3O2/c17-7-10-23-12-13-24-11-8-18-14(20)4-2-1-3-9-19-15(21)5-6-16(19)22;3-2(4,5)1(6)7/h5-6H,1-4,7-13,17H2,(H,18,20);(H,6,7)
InChIKeyBYLIJFWADAIPAU-UHFFFAOYSA-N
XLogP0.21
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid (CID 137440158) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid is NCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BYLIJFWADAIPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5.C2HF3O2/c17-7-10-23-12-13-24-11-8-18-14(20)4-2-1-3-9-19-15(21)5-6-16(19)22;3-2(4,5)1(6)7/h5-6H,1-4,7-13,17H2,(H,18,20);(H,6,7).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 0.21, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137440158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).