2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C19H21IN4O — CID 111073728

IUPAC2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)Nc2ccc(C)c(C)c2)c1.I
InChIInChI=1S/C19H20N4O.HI/c1-4-15-6-5-7-16(11-15)22-18(24)12-21-19(20)23-17-9-8-13(2)14(3)10-17;/h1,5-11H,12H2,2-3H3,(H,22,24)(H3,20,21,23);1H
InChIKeyNKNSEIMURKRAKK-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.27
Rot. Bonds4

About 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111073728) has the molecular formula C19H21IN4O and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111073728
Molecular FormulaC19H21IN4O
Molecular Weight448.31 g/mol
Exact Mass448.08
IUPAC Name2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)Nc2ccc(C)c(C)c2)c1.I
InChIInChI=1S/C19H20N4O.HI/c1-4-15-6-5-7-16(11-15)22-18(24)12-21-19(20)23-17-9-8-13(2)14(3)10-17;/h1,5-11H,12H2,2-3H3,(H,22,24)(H3,20,21,23);1H
InChIKeyNKNSEIMURKRAKK-UHFFFAOYSA-N
XLogP3.27
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.27
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073706
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 75480302
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073745
2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(2,2-difluoroethyl)acetamide
CID 120663306
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
1-(3,4-dimethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058301
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073791

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111073728) is 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\N)Nc2ccc(C)c(C)c2)c1.I.
What is the InChIKey of 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is NKNSEIMURKRAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.HI/c1-4-15-6-5-7-16(11-15)22-18(24)12-21-19(20)23-17-9-8-13(2)14(3)10-17;/h1,5-11H,12H2,2-3H3,(H,22,24)(H3,20,21,23);1H.
What are the key properties of 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111073728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).