2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide

C11H13IN4O — CID 75480302

IUPAC2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN=C(N)N)c1.I
InChIInChI=1S/C11H12N4O.HI/c1-2-8-4-3-5-9(6-8)15-10(16)7-14-11(12)13;/h1,3-6H,7H2,(H,15,16)(H4,12,13,14);1H
InChIKeyNIJFEVXVEPBKBG-UHFFFAOYSA-N
MW344.16 g/mol
LogP0.50
Rot. Bonds3

About 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide

2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 75480302) has the molecular formula C11H13IN4O and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID75480302
Molecular FormulaC11H13IN4O
Molecular Weight344.16 g/mol
Exact Mass344.01
IUPAC Name2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN=C(N)N)c1.I
InChIInChI=1S/C11H12N4O.HI/c1-2-8-4-3-5-9(6-8)15-10(16)7-14-11(12)13;/h1,3-6H,7H2,(H,15,16)(H4,12,13,14);1H
InChIKeyNIJFEVXVEPBKBG-UHFFFAOYSA-N
XLogP0.50
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 50.50
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-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073728
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073706
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073778
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073745
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073779
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073791
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 75480302) is 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN=C(N)N)c1.I.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is NIJFEVXVEPBKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O.HI/c1-2-8-4-3-5-9(6-8)15-10(16)7-14-11(12)13;/h1,3-6H,7H2,(H,15,16)(H4,12,13,14);1H.
What are the key properties of 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 344.16 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 75480302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).