2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H35IN4O — CID 110954253

IUPAC2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-5-7-11-17(6-2)14-21-20(23-16-19(25)24(3)4)22-15-18-12-9-8-10-13-18;/h8-10,12-13,17H,5-7,11,14-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyLWDDUSQBYIVUIY-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.64
Rot. Bonds10

About 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110954253) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110954253
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-5-7-11-17(6-2)14-21-20(23-16-19(25)24(3)4)22-15-18-12-9-8-10-13-18;/h8-10,12-13,17H,5-7,11,14-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyLWDDUSQBYIVUIY-UHFFFAOYSA-N
XLogP3.64
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
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'}

Analyze 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036038
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111173455
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502476
3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111128100
2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364252
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 111159495

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110954253) is 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LWDDUSQBYIVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-5-7-11-17(6-2)14-21-20(23-16-19(25)24(3)4)22-15-18-12-9-8-10-13-18;/h8-10,12-13,17H,5-7,11,14-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110954253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).