3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C21H27IN4O — CID 111819585

IUPAC3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCN(C)C(=O)c1cccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-25(2)20(26)18-8-3-5-15(13-18)11-12-23-21(22)24-19-10-9-16-6-4-7-17(16)14-19;/h3,5,8-10,13-14H,4,6-7,11-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyCIMSYVHFEQACJB-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.46
Rot. Bonds5

About 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111819585) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111819585
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCN(C)C(=O)c1cccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-25(2)20(26)18-8-3-5-15(13-18)11-12-23-21(22)24-19-10-9-16-6-4-7-17(16)14-19;/h3,5,8-10,13-14H,4,6-7,11-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyCIMSYVHFEQACJB-UHFFFAOYSA-N
XLogP3.46
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.46
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-methylbenzamide
CID 111817606
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
3-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819537
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819584
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
3-[2-[bis(dimethylamino)methylideneamino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819607
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide
CID 119119539
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111819585) is 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CN(C)C(=O)c1cccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c1.I.
What is the InChIKey of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is CIMSYVHFEQACJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-25(2)20(26)18-8-3-5-15(13-18)11-12-23-21(22)24-19-10-9-16-6-4-7-17(16)14-19;/h3,5,8-10,13-14H,4,6-7,11-12H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111819585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).