2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H35IN4O2 — CID 111545358

IUPAC2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N/CC(=O)N(C)C)NCCOCCC(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-7-14(4)19-16(18-12-15(21)20(5)6)17-9-11-22-10-8-13(2)3;/h13-14H,7-12H2,1-6H3,(H2,17,18,19);1H
InChIKeyKIIQYHFCZBRVPL-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.09
Rot. Bonds10

About 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545358) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111545358
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC Name2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N/CC(=O)N(C)C)NCCOCCC(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-7-14(4)19-16(18-12-15(21)20(5)6)17-9-11-22-10-8-13(2)3;/h13-14H,7-12H2,1-6H3,(H2,17,18,19);1H
InChIKeyKIIQYHFCZBRVPL-UHFFFAOYSA-N
XLogP2.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.09
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'}

Analyze 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[(butan-2-ylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491785
2-[[(2-methoxyethylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544849
2-[[(butan-2-ylamino)-[3-(2-methylpropoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545296
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[(butan-2-ylamino)-(2-ethylbutylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545282
2-[[(butan-2-ylamino)-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545161
2-[[(2-methoxyethylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541180
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047649
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545358) is 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N/CC(=O)N(C)C)NCCOCCC(C)C.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KIIQYHFCZBRVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-7-14(4)19-16(18-12-15(21)20(5)6)17-9-11-22-10-8-13(2)3;/h13-14H,7-12H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).