ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

C21H28IN3O3 — CID 111880652

IUPACethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCc2ccccc2OCC)cc1.I
InChIInChI=1S/C21H27N3O3.HI/c1-4-26-19-9-7-6-8-18(19)15-24-21(22-3)23-14-16-10-12-17(13-11-16)20(25)27-5-2;/h6-13H,4-5,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyUIJOEMYKELIGNT-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.75
Rot. Bonds8

About ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111880652) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111880652
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Nameethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCc2ccccc2OCC)cc1.I
InChIInChI=1S/C21H27N3O3.HI/c1-4-26-19-9-7-6-8-18(19)15-24-21(22-3)23-14-16-10-12-17(13-11-16)20(25)27-5-2;/h6-13H,4-5,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyUIJOEMYKELIGNT-UHFFFAOYSA-N
XLogP3.75
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(2-ethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881114
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
N-benzyl-2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111880265
ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111198968
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111880629
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111880792
4-[[[N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111880652) is ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is CCOC(=O)c1ccc(CN/C(=N/C)NCc2ccccc2OCC)cc1.I.
What is the InChIKey of ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is UIJOEMYKELIGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-4-26-19-9-7-6-8-18(19)15-24-21(22-3)23-14-16-10-12-17(13-11-16)20(25)27-5-2;/h6-13H,4-5,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111880652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).