2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide

C21H25F3N4O2 — CID 111984519

IUPAC2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O2/c1-3-26-20(27-12-15-6-4-9-18(10-15)30-13-19(25)29)28-14(2)16-7-5-8-17(11-16)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H2,25,29)(H2,26,27,28)
InChIKeyWBOACGBIWRGJNW-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.39
Rot. Bonds8

About 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111984519) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111984519
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O2/c1-3-26-20(27-12-15-6-4-9-18(10-15)30-13-19(25)29)28-14(2)16-7-5-8-17(11-16)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H2,25,29)(H2,26,27,28)
InChIKeyWBOACGBIWRGJNW-UHFFFAOYSA-N
XLogP3.39
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
N-ethyl-2-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110950147
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
N-ethyl-2-[3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111267273
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111767677
2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109482590
N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
4-(2-amino-2-oxoethoxy)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 41188273
2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111990147
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111984519) is 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is WBOACGBIWRGJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-26-20(27-12-15-6-4-9-18(10-15)30-13-19(25)29)28-14(2)16-7-5-8-17(11-16)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H2,25,29)(H2,26,27,28).
What are the key properties of 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 422.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111984519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).