2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C17H26F3IN4O — CID 111943024

IUPAC2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCCC(C)C.I
InChIInChI=1S/C17H25F3N4O.HI/c1-4-21-17(22-9-5-6-11(2)3)23-10-14(25)24-13-8-7-12(18)15(19)16(13)20;/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGJNUHUVYUATPHT-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.65
Rot. Bonds8

About 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111943024) has the molecular formula C17H26F3IN4O and a molecular weight of 486.32 g/mol. Its IUPAC name is 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111943024
Molecular FormulaC17H26F3IN4O
Molecular Weight486.32 g/mol
Exact Mass486.11
IUPAC Name2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCCC(C)C.I
InChIInChI=1S/C17H25F3N4O.HI/c1-4-21-17(22-9-5-6-11(2)3)23-10-14(25)24-13-8-7-12(18)15(19)16(13)20;/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGJNUHUVYUATPHT-UHFFFAOYSA-N
XLogP3.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111126204
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111693373
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111395272
2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111276942
2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111170686
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111575829
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111372769
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111395273

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111943024) is 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCCC(C)C.I.
What is the InChIKey of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is GJNUHUVYUATPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O.HI/c1-4-21-17(22-9-5-6-11(2)3)23-10-14(25)24-13-8-7-12(18)15(19)16(13)20;/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111943024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).