2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide

C25H30F3N3O3 — CID 76528444

IUPAC2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide
SMILESCCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C25H30F3N3O3/c1-2-23(31-34-17-19-3-7-21(8-4-19)25(26,27)28)20-5-9-22(10-6-20)29-16-24(32)30-15-18-11-13-33-14-12-18/h3-10,18,29H,2,11-17H2,1H3,(H,30,32)
InChIKeyROWDKXVAXSZNMF-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.99
Rot. Bonds10

About 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide

2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 76528444) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide
PubChem CID76528444
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide
SMILESCCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C25H30F3N3O3/c1-2-23(31-34-17-19-3-7-21(8-4-19)25(26,27)28)20-5-9-22(10-6-20)29-16-24(32)30-15-18-11-13-33-14-12-18/h3-10,18,29H,2,11-17H2,1H3,(H,30,32)
InChIKeyROWDKXVAXSZNMF-UHFFFAOYSA-N
XLogP4.99
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide (CID 76528444) is 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide is CCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)cc1.
What is the InChIKey of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is ROWDKXVAXSZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-2-23(31-34-17-19-3-7-21(8-4-19)25(26,27)28)20-5-9-22(10-6-20)29-16-24(32)30-15-18-11-13-33-14-12-18/h3-10,18,29H,2,11-17H2,1H3,(H,30,32).
What are the key properties of 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 477.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 76528444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).