2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

C20H27IN4O2 — CID 111881186

IUPAC2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(=O)Nc1ccccc1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(22-14-16-10-8-9-13-18(16)26-4-2)23-15-19(25)24-17-11-6-5-7-12-17;/h5-13H,3-4,14-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyPTKBPVFOHISYLF-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.40
Rot. Bonds8

About 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111881186) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111881186
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(=O)Nc1ccccc1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(22-14-16-10-8-9-13-18(16)26-4-2)23-15-19(25)24-17-11-6-5-7-12-17;/h5-13H,3-4,14-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyPTKBPVFOHISYLF-UHFFFAOYSA-N
XLogP3.40
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111999552
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-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
CID 111381869
N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880987
2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111375063
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111215483
1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881856
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111881186) is 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCC(=O)Nc1ccccc1.I.
What is the InChIKey of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is PTKBPVFOHISYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-3-21-20(22-14-16-10-8-9-13-18(16)26-4-2)23-15-19(25)24-17-11-6-5-7-12-17;/h5-13H,3-4,14-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111881186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).