2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C25H37IN4O3 — CID 111541467

IUPAC2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCc2ccccc2)cc1OCC.I
InChIInChI=1S/C25H36N4O3.HI/c1-5-31-22-13-12-21(18-23(22)32-6-2)15-17-27-25(28-19-24(30)29(3)4)26-16-14-20-10-8-7-9-11-20;/h7-13,18H,5-6,14-17,19H2,1-4H3,(H2,26,27,28);1H
InChIKeyQQRKRKFJFPBESO-UHFFFAOYSA-N
MW568.50 g/mol
LogP3.51
Rot. Bonds12

About 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111541467) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111541467
Molecular FormulaC25H37IN4O3
Molecular Weight568.50 g/mol
Exact Mass568.19
IUPAC Name2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCc2ccccc2)cc1OCC.I
InChIInChI=1S/C25H36N4O3.HI/c1-5-31-22-13-12-21(18-23(22)32-6-2)15-17-27-25(28-19-24(30)29(3)4)26-16-14-20-10-8-7-9-11-20;/h7-13,18H,5-6,14-17,19H2,1-4H3,(H2,26,27,28);1H
InChIKeyQQRKRKFJFPBESO-UHFFFAOYSA-N
XLogP3.51
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-diethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111246081
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111246151
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035462
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111214216
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111541467) is 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCc2ccccc2)cc1OCC.I.
What is the InChIKey of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QQRKRKFJFPBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-5-31-22-13-12-21(18-23(22)32-6-2)15-17-27-25(28-19-24(30)29(3)4)26-16-14-20-10-8-7-9-11-20;/h7-13,18H,5-6,14-17,19H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111541467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).