3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide

C17H30F3N3O4 — CID 154012176

IUPAC3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide
SMILESCOCCOC(C)(C)C(N)=CC(=O)NC(=O)C(C)(C)NCCCC(F)(F)F
InChIInChI=1S/C17H30F3N3O4/c1-15(2,22-8-6-7-17(18,19)20)14(25)23-13(24)11-12(21)16(3,4)27-10-9-26-5/h11,22H,6-10,21H2,1-5H3,(H,23,24,25)
InChIKeyFCYAYLFHYYKJTM-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.62
Rot. Bonds11

About 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide

3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide (PubChem CID 154012176) has the molecular formula C17H30F3N3O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide.

Molecular Properties

Compound Name3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide
PubChem CID154012176
Molecular FormulaC17H30F3N3O4
Molecular Weight397.44 g/mol
Exact Mass397.22
IUPAC Name3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide
SMILESCOCCOC(C)(C)C(N)=CC(=O)NC(=O)C(C)(C)NCCCC(F)(F)F
InChIInChI=1S/C17H30F3N3O4/c1-15(2,22-8-6-7-17(18,19)20)14(25)23-13(24)11-12(21)16(3,4)27-10-9-26-5/h11,22H,6-10,21H2,1-5H3,(H,23,24,25)
InChIKeyFCYAYLFHYYKJTM-UHFFFAOYSA-N
XLogP1.62
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide?
The IUPAC name of 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide (CID 154012176) is 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide.
What is the SMILES notation for 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide?
The canonical SMILES for 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide is COCCOC(C)(C)C(N)=CC(=O)NC(=O)C(C)(C)NCCCC(F)(F)F.
What is the InChIKey of 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide?
The InChIKey is FCYAYLFHYYKJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O4/c1-15(2,22-8-6-7-17(18,19)20)14(25)23-13(24)11-12(21)16(3,4)27-10-9-26-5/h11,22H,6-10,21H2,1-5H3,(H,23,24,25).
What are the key properties of 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide?
3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide has a molecular weight of 397.44 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide is sourced from PubChem (CID 154012176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).