3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide

C15H25IN4O — CID 110954727

IUPAC3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC(C)(C)C(N)=O.I
InChIInChI=1S/C15H24N4O.HI/c1-4-17-14(19-11-15(2,3)13(16)20)18-10-12-8-6-5-7-9-12;/h5-9H,4,10-11H2,1-3H3,(H2,16,20)(H2,17,18,19);1H
InChIKeyRBZPCLCSZALIAJ-UHFFFAOYSA-N
MW404.30 g/mol
LogP1.87
Rot. Bonds6

About 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide

3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 110954727) has the molecular formula C15H25IN4O and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID110954727
Molecular FormulaC15H25IN4O
Molecular Weight404.30 g/mol
Exact Mass404.11
IUPAC Name3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC(C)(C)C(N)=O.I
InChIInChI=1S/C15H24N4O.HI/c1-4-17-14(19-11-15(2,3)13(16)20)18-10-12-8-6-5-7-9-12;/h5-9H,4,10-11H2,1-3H3,(H2,16,20)(H2,17,18,19);1H
InChIKeyRBZPCLCSZALIAJ-UHFFFAOYSA-N
XLogP1.87
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 51.87
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'}

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Related Compounds

3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111636497
3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111265868
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111174028
2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
CID 110953942
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]benzamide
CID 109418216
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
CID 111758662
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111948233

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide (CID 110954727) is 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC(C)(C)C(N)=O.I.
What is the InChIKey of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is RBZPCLCSZALIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.HI/c1-4-17-14(19-11-15(2,3)13(16)20)18-10-12-8-6-5-7-9-12;/h5-9H,4,10-11H2,1-3H3,(H2,16,20)(H2,17,18,19);1H.
What are the key properties of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide?
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 404.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 110954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).