2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H37IN6O — CID 111365194

IUPAC2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCCn1cccn1.I
InChIInChI=1S/C19H36N6O.HI/c1-5-7-10-17(6-2)15-21-19(22-16-18(26)24(3)4)20-11-8-13-25-14-9-12-23-25;/h9,12,14,17H,5-8,10-11,13,15-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyDCMXZVIFRKLRGN-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.73
Rot. Bonds12

About 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365194) has the molecular formula C19H37IN6O and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365194
Molecular FormulaC19H37IN6O
Molecular Weight492.45 g/mol
Exact Mass492.21
IUPAC Name2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCCn1cccn1.I
InChIInChI=1S/C19H36N6O.HI/c1-5-7-10-17(6-2)15-21-19(22-16-18(26)24(3)4)20-11-8-13-25-14-9-12-23-25;/h9,12,14,17H,5-8,10-11,13,15-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyDCMXZVIFRKLRGN-UHFFFAOYSA-N
XLogP2.73
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035279
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365777
2-[[(2-ethylhexylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941869
2-[[(4-ethoxybutylamino)-(2-ethylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363857
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[(2-ethylhexylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354972
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842810
2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039121
2-[[[(1-benzylpiperidin-4-yl)amino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778
2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044258

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365194) is 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCCn1cccn1.I.
What is the InChIKey of 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DCMXZVIFRKLRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O.HI/c1-5-7-10-17(6-2)15-21-19(22-16-18(26)24(3)4)20-11-8-13-25-14-9-12-23-25;/h9,12,14,17H,5-8,10-11,13,15-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).