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

C18H19IN4O2 — CID 111073706

IUPAC2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)Nc2ccc(OC)cc2)c1.I
InChIInChI=1S/C18H18N4O2.HI/c1-3-13-5-4-6-15(11-13)21-17(23)12-20-18(19)22-14-7-9-16(24-2)10-8-14;/h1,4-11H,12H2,2H3,(H,21,23)(H3,19,20,22);1H
InChIKeyZKETUJAIRNFRBH-UHFFFAOYSA-N
MW450.28 g/mol
LogP2.66
Rot. Bonds5

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

2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111073706) has the molecular formula C18H19IN4O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111073706
Molecular FormulaC18H19IN4O2
Molecular Weight450.28 g/mol
Exact Mass450.06
IUPAC Name2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)Nc2ccc(OC)cc2)c1.I
InChIInChI=1S/C18H18N4O2.HI/c1-3-13-5-4-6-15(11-13)21-17(23)12-20-18(19)22-14-7-9-16(24-2)10-8-14;/h1,4-11H,12H2,2H3,(H,21,23)(H3,19,20,22);1H
InChIKeyZKETUJAIRNFRBH-UHFFFAOYSA-N
XLogP2.66
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073728
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093852
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 75480302
2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide
CID 28564126
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073745
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
N-(3-ethynylphenyl)-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 51330083
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111599646

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111073706) is 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\N)Nc2ccc(OC)cc2)c1.I.
What is the InChIKey of 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is ZKETUJAIRNFRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.HI/c1-3-13-5-4-6-15(11-13)21-17(23)12-20-18(19)22-14-7-9-16(24-2)10-8-14;/h1,4-11H,12H2,2H3,(H,21,23)(H3,19,20,22);1H.
What are the key properties of 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 450.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111073706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).