4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C21H29IN4O2 — CID 111353451

IUPAC4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC=C(C)CN/C(=N/Cc1ccc(C(=O)N(C)C)cc1)NCCc1ccco1.I
InChIInChI=1S/C21H28N4O2.HI/c1-16(2)14-23-21(22-12-11-19-6-5-13-27-19)24-15-17-7-9-18(10-8-17)20(26)25(3)4;/h5-10,13H,1,11-12,14-15H2,2-4H3,(H2,22,23,24);1H
InChIKeyCEVQXGPMJMITJC-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.45
Rot. Bonds8

About 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111353451) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111353451
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC=C(C)CN/C(=N/Cc1ccc(C(=O)N(C)C)cc1)NCCc1ccco1.I
InChIInChI=1S/C21H28N4O2.HI/c1-16(2)14-23-21(22-12-11-19-6-5-13-27-19)24-15-17-7-9-18(10-8-17)20(26)25(3)4;/h5-10,13H,1,11-12,14-15H2,2-4H3,(H2,22,23,24);1H
InChIKeyCEVQXGPMJMITJC-UHFFFAOYSA-N
XLogP3.45
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111353450
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 111231943
4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111354862
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111250058
4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111356496
N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111356441
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111356313
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586606
methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111860552

Frequently Asked Questions

What is the IUPAC name of 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111353451) is 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C=C(C)CN/C(=N/Cc1ccc(C(=O)N(C)C)cc1)NCCc1ccco1.I.
What is the InChIKey of 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is CEVQXGPMJMITJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-16(2)14-23-21(22-12-11-19-6-5-13-27-19)24-15-17-7-9-18(10-8-17)20(26)25(3)4;/h5-10,13H,1,11-12,14-15H2,2-4H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111353451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).