N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid

C20H32F3N3O8 — CID 158715716

IUPACN-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESNCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N3O6.C2HF3O2/c19-7-2-10-25-12-14-27-15-13-26-11-3-8-20-16(22)4-1-9-21-17(23)5-6-18(21)24;3-2(4,5)1(6)7/h5-6H,1-4,7-15,19H2,(H,20,22);(H,6,7)
InChIKeyPASCPBWYAGTKLD-UHFFFAOYSA-N
MW499.48 g/mol
LogP0.23
Rot. Bonds17

About N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid

N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 158715716) has the molecular formula C20H32F3N3O8 and a molecular weight of 499.48 g/mol. Its IUPAC name is N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID158715716
Molecular FormulaC20H32F3N3O8
Molecular Weight499.48 g/mol
Exact Mass499.21
IUPAC NameN-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESNCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N3O6.C2HF3O2/c19-7-2-10-25-12-14-27-15-13-26-11-3-8-20-16(22)4-1-9-21-17(23)5-6-18(21)24;3-2(4,5)1(6)7/h5-6H,1-4,7-15,19H2,(H,20,22);(H,6,7)
InChIKeyPASCPBWYAGTKLD-UHFFFAOYSA-N
XLogP0.23
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid 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 N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid (CID 158715716) is N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid is NCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PASCPBWYAGTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O6.C2HF3O2/c19-7-2-10-25-12-14-27-15-13-26-11-3-8-20-16(22)4-1-9-21-17(23)5-6-18(21)24;3-2(4,5)1(6)7/h5-6H,1-4,7-15,19H2,(H,20,22);(H,6,7).
What are the key properties of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid?
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.48 g/mol, XLogP of 0.23, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-(2,5-dioxopyrrol-1-yl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158715716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).