2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C20H27IN4O3 — CID 111999552

IUPAC2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(=O)Nc1ccc(O)cc1.I
InChIInChI=1S/C20H26N4O3.HI/c1-3-21-20(22-13-15-7-5-6-8-18(15)27-4-2)23-14-19(26)24-16-9-11-17(25)12-10-16;/h5-12,25H,3-4,13-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyXPOWNZGHUXKCAC-UHFFFAOYSA-N
MW498.37 g/mol
LogP3.10
Rot. Bonds8

About 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111999552) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
PubChem CID111999552
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(=O)Nc1ccc(O)cc1.I
InChIInChI=1S/C20H26N4O3.HI/c1-3-21-20(22-13-15-7-5-6-8-18(15)27-4-2)23-14-19(26)24-16-9-11-17(25)12-10-16;/h5-12,25H,3-4,13-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyXPOWNZGHUXKCAC-UHFFFAOYSA-N
XLogP3.10
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111636495
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide
CID 111182333
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide
CID 111251287
N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880987
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111878672
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111999552) is 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCC(=O)Nc1ccc(O)cc1.I.
What is the InChIKey of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The InChIKey is XPOWNZGHUXKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-3-21-20(22-13-15-7-5-6-8-18(15)27-4-2)23-14-19(26)24-16-9-11-17(25)12-10-16;/h5-12,25H,3-4,13-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111999552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).