2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide

C16H25IN4O3 — CID 111034652

IUPAC2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(=O)NC2CC2)cc1OC.I
InChIInChI=1S/C16H24N4O3.HI/c1-22-13-6-3-11(9-14(13)23-2)7-8-18-16(17)19-10-15(21)20-12-4-5-12;/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,20,21)(H3,17,18,19);1H
InChIKeyDEBZIKUQTHDAND-UHFFFAOYSA-N
MW448.31 g/mol
LogP1.05
Rot. Bonds8

About 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide

2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111034652) has the molecular formula C16H25IN4O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
PubChem CID111034652
Molecular FormulaC16H25IN4O3
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Name2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(=O)NC2CC2)cc1OC.I
InChIInChI=1S/C16H24N4O3.HI/c1-22-13-6-3-11(9-14(13)23-2)7-8-18-16(17)19-10-15(21)20-12-4-5-12;/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,20,21)(H3,17,18,19);1H
InChIKeyDEBZIKUQTHDAND-UHFFFAOYSA-N
XLogP1.05
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090838
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066112
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
CID 111075449
N-cyclohexyl-2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111214935
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
2-(cyclopropylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112994029
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119478687
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide (CID 111034652) is 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide is COc1ccc(CCN/C(N)=N/CC(=O)NC2CC2)cc1OC.I.
What is the InChIKey of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is DEBZIKUQTHDAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.HI/c1-22-13-6-3-11(9-14(13)23-2)7-8-18-16(17)19-10-15(21)20-12-4-5-12;/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,20,21)(H3,17,18,19);1H.
What are the key properties of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111034652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).