2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide

C21H23F3N4O3 — CID 111075259

IUPAC2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3/c22-21(23,24)31-18-9-5-16(6-10-18)28-20(25)26-12-11-14-1-7-17(8-2-14)30-13-19(29)27-15-3-4-15/h1-2,5-10,15H,3-4,11-13H2,(H,27,29)(H3,25,26,28)
InChIKeyHWNITQGUYALWGI-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.21
Rot. Bonds9

About 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide

2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 111075259) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
PubChem CID111075259
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3/c22-21(23,24)31-18-9-5-16(6-10-18)28-20(25)26-12-11-14-1-7-17(8-2-14)30-13-19(29)27-15-3-4-15/h1-2,5-10,15H,3-4,11-13H2,(H,27,29)(H3,25,26,28)
InChIKeyHWNITQGUYALWGI-UHFFFAOYSA-N
XLogP3.21
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075261
2-[4-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075287
2-[4-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075242
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075226
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111043500

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide (CID 111075259) is 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide is N/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is HWNITQGUYALWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c22-21(23,24)31-18-9-5-16(6-10-18)28-20(25)26-12-11-14-1-7-17(8-2-14)30-13-19(29)27-15-3-4-15/h1-2,5-10,15H,3-4,11-13H2,(H,27,29)(H3,25,26,28).
What are the key properties of 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 436.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 111075259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).