2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide

C16H27IN4O — CID 111937906

IUPAC2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)CN/C(=N/Cc1ccc(C)cc1C)NCC.I
InChIInChI=1S/C16H26N4O.HI/c1-5-17-15(21)11-20-16(18-6-2)19-10-14-8-7-12(3)9-13(14)4;/h7-9H,5-6,10-11H2,1-4H3,(H,17,21)(H2,18,19,20);1H
InChIKeyVHSRFPZUFAEORD-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.11
Rot. Bonds6

About 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide

2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111937906) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
PubChem CID111937906
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)CN/C(=N/Cc1ccc(C)cc1C)NCC.I
InChIInChI=1S/C16H26N4O.HI/c1-5-17-15(21)11-20-16(18-6-2)19-10-14-8-7-12(3)9-13(14)4;/h7-9H,5-6,10-11H2,1-4H3,(H,17,21)(H2,18,19,20);1H
InChIKeyVHSRFPZUFAEORD-UHFFFAOYSA-N
XLogP2.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.11
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

2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111937629
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111938504
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607882
methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111938027
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607883
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide (CID 111937906) is 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide is CCNC(=O)CN/C(=N/Cc1ccc(C)cc1C)NCC.I.
What is the InChIKey of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is VHSRFPZUFAEORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-5-17-15(21)11-20-16(18-6-2)19-10-14-8-7-12(3)9-13(14)4;/h7-9H,5-6,10-11H2,1-4H3,(H,17,21)(H2,18,19,20);1H.
What are the key properties of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111937906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).