2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C16H27IN4O3 — CID 111894338

IUPAC2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCOCCN/C(=N\C)NCCc1ccc(OCC(N)=O)cc1.I
InChIInChI=1S/C16H26N4O3.HI/c1-3-22-11-10-20-16(18-2)19-9-8-13-4-6-14(7-5-13)23-12-15(17)21;/h4-7H,3,8-12H2,1-2H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyGKJKTGRTYVEFLB-UHFFFAOYSA-N
MW450.32 g/mol
LogP0.91
Rot. Bonds10

About 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111894338) has the molecular formula C16H27IN4O3 and a molecular weight of 450.32 g/mol. Its IUPAC name is 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111894338
Molecular FormulaC16H27IN4O3
Molecular Weight450.32 g/mol
Exact Mass450.11
IUPAC Name2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCOCCN/C(=N\C)NCCc1ccc(OCC(N)=O)cc1.I
InChIInChI=1S/C16H26N4O3.HI/c1-3-22-11-10-20-16(18-2)19-9-8-13-4-6-14(7-5-13)23-12-15(17)21;/h4-7H,3,8-12H2,1-2H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyGKJKTGRTYVEFLB-UHFFFAOYSA-N
XLogP0.91
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111635918
2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111718794
2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111393183
2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111680783
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-[2-(4-cyclopentyloxyphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895903
2-[4-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111275449
2-[4-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111720566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111894338) is 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCOCCN/C(=N\C)NCCc1ccc(OCC(N)=O)cc1.I.
What is the InChIKey of 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is GKJKTGRTYVEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.HI/c1-3-22-11-10-20-16(18-2)19-9-8-13-4-6-14(7-5-13)23-12-15(17)21;/h4-7H,3,8-12H2,1-2H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 0.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111894338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).