4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C21H29IN4O — CID 111282946

IUPAC4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-16-6-8-18(9-7-16)15-25(3)21(23-5-2)24-14-17-10-12-19(13-11-17)20(22)26;/h6-13H,4-5,14-15H2,1-3H3,(H2,22,26)(H,23,24);1H
InChIKeyRGWUOQUAGFLCHA-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.56
Rot. Bonds7

About 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111282946) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111282946
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-16-6-8-18(9-7-16)15-25(3)21(23-5-2)24-14-17-10-12-19(13-11-17)20(22)26;/h6-13H,4-5,14-15H2,1-3H3,(H2,22,26)(H,23,24);1H
InChIKeyRGWUOQUAGFLCHA-UHFFFAOYSA-N
XLogP3.56
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide
CID 111298979
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111282996
3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111293574
4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196
3-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111299166
4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186
3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
CID 111283152

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111282946) is 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)N(C)Cc1ccc(CC)cc1.I.
What is the InChIKey of 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is RGWUOQUAGFLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-4-16-6-8-18(9-7-16)15-25(3)21(23-5-2)24-14-17-10-12-19(13-11-17)20(22)26;/h6-13H,4-5,14-15H2,1-3H3,(H2,22,26)(H,23,24);1H.
What are the key properties of 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111282946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).