2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H31IN4O2 — CID 110951579

IUPAC2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-24-13-9-12-19-18(20-14-17(23)21(2)3)22(4)15-16-10-7-6-8-11-16;/h6-8,10-11H,5,9,12-15H2,1-4H3,(H,19,20);1H
InChIKeyAOFKZVCNJLCRDU-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.20
Rot. Bonds9

About 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110951579) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110951579
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-24-13-9-12-19-18(20-14-17(23)21(2)3)22(4)15-16-10-7-6-8-11-16;/h6-8,10-11H,5,9,12-15H2,1-4H3,(H,19,20);1H
InChIKeyAOFKZVCNJLCRDU-UHFFFAOYSA-N
XLogP2.20
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[[[(3-chlorophenyl)methyl-methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305624
2-[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111272163
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111305243
2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042801
2-[[[benzyl(methyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111546051
2-[[(3-ethoxypropylamino)-[methyl(2-methylprop-2-enyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049824
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492665
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541724

Frequently Asked Questions

What is the IUPAC name of 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110951579) is 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AOFKZVCNJLCRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-24-13-9-12-19-18(20-14-17(23)21(2)3)22(4)15-16-10-7-6-8-11-16;/h6-8,10-11H,5,9,12-15H2,1-4H3,(H,19,20);1H.
What are the key properties of 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110951579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).