2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide

C12H16IN5O — CID 120973958

IUPAC2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(=O)NCC#N)c1.I
InChIInChI=1S/C12H15N5O.HI/c1-9-3-2-4-10(7-9)17-12(14)16-8-11(18)15-6-5-13;/h2-4,7H,6,8H2,1H3,(H,15,18)(H3,14,16,17);1H
InChIKeyXHRJMLQUZGXXIJ-UHFFFAOYSA-N
MW373.20 g/mol
LogP0.98
Rot. Bonds4

About 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide

2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide (PubChem CID 120973958) has the molecular formula C12H16IN5O and a molecular weight of 373.20 g/mol. Its IUPAC name is 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide
PubChem CID120973958
Molecular FormulaC12H16IN5O
Molecular Weight373.20 g/mol
Exact Mass373.04
IUPAC Name2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(=O)NCC#N)c1.I
InChIInChI=1S/C12H15N5O.HI/c1-9-3-2-4-10(7-9)17-12(14)16-8-11(18)15-6-5-13;/h2-4,7H,6,8H2,1H3,(H,15,18)(H3,14,16,17);1H
InChIKeyXHRJMLQUZGXXIJ-UHFFFAOYSA-N
XLogP0.98
TPSA103.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073728
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090960
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111089416
2-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111083886

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide (CID 120973958) is 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide is Cc1cccc(N/C(N)=N/CC(=O)NCC#N)c1.I.
What is the InChIKey of 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide?
The InChIKey is XHRJMLQUZGXXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O.HI/c1-9-3-2-4-10(7-9)17-12(14)16-8-11(18)15-6-5-13;/h2-4,7H,6,8H2,1H3,(H,15,18)(H3,14,16,17);1H.
What are the key properties of 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide?
2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide has a molecular weight of 373.20 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide is sourced from PubChem (CID 120973958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).