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

C19H23IN4O — CID 111042722

IUPACN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H22N4O.HI/c20-19(23-17-10-9-14-7-4-8-16(14)13-17)22-12-11-21-18(24)15-5-2-1-3-6-15;/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,21,24)(H3,20,22,23);1H
InChIKeyIYOAFLDELWGCGK-UHFFFAOYSA-N
MW450.32 g/mol
LogP2.95
Rot. Bonds5

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

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111042722) has the molecular formula C19H23IN4O and a molecular weight of 450.32 g/mol. Its IUPAC name is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID111042722
Molecular FormulaC19H23IN4O
Molecular Weight450.32 g/mol
Exact Mass450.09
IUPAC NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H22N4O.HI/c20-19(23-17-10-9-14-7-4-8-16(14)13-17)22-12-11-21-18(24)15-5-2-1-3-6-15;/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,21,24)(H3,20,22,23);1H
InChIKeyIYOAFLDELWGCGK-UHFFFAOYSA-N
XLogP2.95
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055808
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111043064
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide
CID 119119539
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111810583
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide (CID 111042722) is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide is I.N/C(=N\CCNC(=O)c1ccccc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is IYOAFLDELWGCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.HI/c20-19(23-17-10-9-14-7-4-8-16(14)13-17)22-12-11-21-18(24)15-5-2-1-3-6-15;/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,21,24)(H3,20,22,23);1H.
What are the key properties of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).