3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide

C13H19IN4O — CID 111058759

IUPAC3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cccc(C(N)=O)c1.I
InChIInChI=1S/C13H18N4O.HI/c1-9(2)7-16-13(15)17-8-10-4-3-5-11(6-10)12(14)18;/h3-6H,1,7-8H2,2H3,(H2,14,18)(H3,15,16,17);1H
InChIKeyMPDZJNBKCAKNQR-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.38
Rot. Bonds5

About 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111058759) has the molecular formula C13H19IN4O and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111058759
Molecular FormulaC13H19IN4O
Molecular Weight374.23 g/mol
Exact Mass374.06
IUPAC Name3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cccc(C(N)=O)c1.I
InChIInChI=1S/C13H18N4O.HI/c1-9(2)7-16-13(15)17-8-10-4-3-5-11(6-10)12(14)18;/h3-6H,1,7-8H2,2H3,(H2,14,18)(H3,15,16,17);1H
InChIKeyMPDZJNBKCAKNQR-UHFFFAOYSA-N
XLogP1.38
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
3-[[bis(dimethylamino)methylideneamino]methyl]benzamide;hydroiodide
CID 75493968
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111045723
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111052962
2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111067947
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111817088
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111045724

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111058759) is 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide is C=C(C)CN/C(N)=N/Cc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MPDZJNBKCAKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O.HI/c1-9(2)7-16-13(15)17-8-10-4-3-5-11(6-10)12(14)18;/h3-6H,1,7-8H2,2H3,(H2,14,18)(H3,15,16,17);1H.
What are the key properties of 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 374.23 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111058759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).