3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide

C17H29IN4O — CID 111636497

IUPAC3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCC(C)(C)C(N)=O.I
InChIInChI=1S/C17H28N4O.HI/c1-5-13-9-7-8-10-14(13)11-20-16(19-6-2)21-12-17(3,4)15(18)22;/h7-10H,5-6,11-12H2,1-4H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyMPTWRLVTNKTGMY-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.43
Rot. Bonds7

About 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111636497) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111636497
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCC(C)(C)C(N)=O.I
InChIInChI=1S/C17H28N4O.HI/c1-5-13-9-7-8-10-14(13)11-20-16(19-6-2)21-12-17(3,4)15(18)22;/h7-10H,5-6,11-12H2,1-4H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyMPTWRLVTNKTGMY-UHFFFAOYSA-N
XLogP2.43
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.43
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-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111265868
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111174028
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
CID 110954727
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773523
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111636495
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111635919
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111636497) is 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\Cc1ccccc1CC)NCC(C)(C)C(N)=O.I.
What is the InChIKey of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is MPTWRLVTNKTGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-5-13-9-7-8-10-14(13)11-20-16(19-6-2)21-12-17(3,4)15(18)22;/h7-10H,5-6,11-12H2,1-4H3,(H2,18,22)(H2,19,20,21);1H.
What are the key properties of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111636497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).