2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide

C17H21F3N4O — CID 111755049

IUPAC2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O/c1-4-21-16(23-12-15(25)24(2)3)22-10-6-8-13-7-5-9-14(11-13)17(18,19)20/h5,7,9,11H,4,10,12H2,1-3H3,(H2,21,22,23)
InChIKeyRXRVRFBUJDQVMF-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.70
Rot. Bonds4

About 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111755049) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111755049
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O/c1-4-21-16(23-12-15(25)24(2)3)22-10-6-8-13-7-5-9-14(11-13)17(18,19)20/h5,7,9,11H,4,10,12H2,1-3H3,(H2,21,22,23)
InChIKeyRXRVRFBUJDQVMF-UHFFFAOYSA-N
XLogP1.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109416848
2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136921229
1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136926175
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111990264
1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136900600
2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365563
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111982517
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136920300
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303
1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 136920298
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136922293

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111755049) is 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is RXRVRFBUJDQVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-4-21-16(23-12-15(25)24(2)3)22-10-6-8-13-7-5-9-14(11-13)17(18,19)20/h5,7,9,11H,4,10,12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 354.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111755049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).