3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C22H31IN4O — CID 111819537

IUPAC3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C22H30N4O.HI/c1-5-17-10-8-11-18(6-2)20(17)25-22(23)24-14-13-16-9-7-12-19(15-16)21(27)26(3)4;/h7-12,15H,5-6,13-14H2,1-4H3,(H3,23,24,25);1H
InChIKeyNUXVKWKSPUIRLM-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.10
Rot. Bonds7

About 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111819537) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111819537
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C22H30N4O.HI/c1-5-17-10-8-11-18(6-2)20(17)25-22(23)24-14-13-16-9-7-12-19(15-16)21(27)26(3)4;/h7-12,15H,5-6,13-14H2,1-4H3,(H3,23,24,25);1H
InChIKeyNUXVKWKSPUIRLM-UHFFFAOYSA-N
XLogP4.10
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.10
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

3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819584
3-[2-[bis(dimethylamino)methylideneamino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819607
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
N-[4-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086226
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819539
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668685
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111819537) is 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is NUXVKWKSPUIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-5-17-10-8-11-18(6-2)20(17)25-22(23)24-14-13-16-9-7-12-19(15-16)21(27)26(3)4;/h7-12,15H,5-6,13-14H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111819537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).