2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C19H37N7O — CID 111517412

IUPAC2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCn1cnnc1CC
InChIInChI=1S/C19H37N7O/c1-6-9-10-16(7-2)13-21-19(22-14-18(27)25(4)5)20-11-12-26-15-23-24-17(26)8-3/h15-16H,6-14H2,1-5H3,(H2,20,21,22)
InChIKeyBPDKUNWTPJZPQO-UHFFFAOYSA-N
MW379.55 g/mol
LogP1.68
Rot. Bonds12

About 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111517412) has the molecular formula C19H37N7O and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111517412
Molecular FormulaC19H37N7O
Molecular Weight379.55 g/mol
Exact Mass379.31
IUPAC Name2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCn1cnnc1CC
InChIInChI=1S/C19H37N7O/c1-6-9-10-16(7-2)13-21-19(22-14-18(27)25(4)5)20-11-12-26-15-23-24-17(26)8-3/h15-16H,6-14H2,1-5H3,(H2,20,21,22)
InChIKeyBPDKUNWTPJZPQO-UHFFFAOYSA-N
XLogP1.68
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517307
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[(tert-butylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547266
2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035279
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111515262
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111698419
2-[[(2-ethylhexylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941869
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510314
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111517412) is 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCn1cnnc1CC.
What is the InChIKey of 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BPDKUNWTPJZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O/c1-6-9-10-16(7-2)13-21-19(22-14-18(27)25(4)5)20-11-12-26-15-23-24-17(26)8-3/h15-16H,6-14H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 379.55 g/mol, XLogP of 1.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111517412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).