2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C15H30F3IN4O2 — CID 111500546

IUPAC2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCCCOCCCN/C(=N/CC(=O)N(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-4-6-9-24-10-7-8-20-14(19-5-2)21-11-13(23)22(3)12-15(16,17)18;/h4-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyNQGXGJUEAWKBRA-UHFFFAOYSA-N
MW482.33 g/mol
LogP2.39
Rot. Bonds11

About 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111500546) has the molecular formula C15H30F3IN4O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111500546
Molecular FormulaC15H30F3IN4O2
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC Name2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCCCOCCCN/C(=N/CC(=O)N(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-4-6-9-24-10-7-8-20-14(19-5-2)21-11-13(23)22(3)12-15(16,17)18;/h4-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyNQGXGJUEAWKBRA-UHFFFAOYSA-N
XLogP2.39
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)propylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501631
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111464963
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500578
2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111495614
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501701
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500730
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111226656
2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500281
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111500546) is 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCCCOCCCN/C(=N/CC(=O)N(C)CC(F)(F)F)NCC.I.
What is the InChIKey of 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is NQGXGJUEAWKBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2.HI/c1-4-6-9-24-10-7-8-20-14(19-5-2)21-11-13(23)22(3)12-15(16,17)18;/h4-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 482.33 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111500546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).