3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

C23H33IN4O — CID 111649135

IUPAC3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2cc(C)cc(C)c2)c1.I
InChIInChI=1S/C23H32N4O.HI/c1-5-24-22(28)21-9-7-8-20(15-21)16-27-23(25-6-2)26-11-10-19-13-17(3)12-18(4)14-19;/h7-9,12-15H,5-6,10-11,16H2,1-4H3,(H,24,28)(H2,25,26,27);1H
InChIKeyFXFCVJICAYRRKX-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.97
Rot. Bonds8

About 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111649135) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111649135
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2cc(C)cc(C)c2)c1.I
InChIInChI=1S/C23H32N4O.HI/c1-5-24-22(28)21-9-7-8-20(15-21)16-27-23(25-6-2)26-11-10-19-13-17(3)12-18(4)14-19;/h7-9,12-15H,5-6,10-11,16H2,1-4H3,(H,24,28)(H2,25,26,27);1H
InChIKeyFXFCVJICAYRRKX-UHFFFAOYSA-N
XLogP3.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
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

3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353
4-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111649470
N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111932200
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111649135) is 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCCc2cc(C)cc(C)c2)c1.I.
What is the InChIKey of 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is FXFCVJICAYRRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-5-24-22(28)21-9-7-8-20(15-21)16-27-23(25-6-2)26-11-10-19-13-17(3)12-18(4)14-19;/h7-9,12-15H,5-6,10-11,16H2,1-4H3,(H,24,28)(H2,25,26,27);1H.
What are the key properties of 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111649135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).