N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide

C21H29IN4O2 — CID 111004820

IUPACN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCOc1ccccc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-3-25(17-18-10-6-4-7-11-18)20(26)16-24-21(22-2)23-14-15-27-19-12-8-5-9-13-19;/h4-13H,3,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyAAESOWLNDQRYSR-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.90
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111004820) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111004820
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCOc1ccccc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-3-25(17-18-10-6-4-7-11-18)20(26)16-24-21(22-2)23-14-15-27-19-12-8-5-9-13-19;/h4-13H,3,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyAAESOWLNDQRYSR-UHFFFAOYSA-N
XLogP2.90
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111692952
N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111391188
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111397171
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
N-benzyl-N-ethyl-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111588856
N-benzyl-N-ethyl-2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111532754
N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111613485
N-benzyl-N-ethyl-2-[2-(4-methoxyphenoxy)ethylamino]acetamide
CID 108998980
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111004820) is N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide is CCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCOc1ccccc1.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is AAESOWLNDQRYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-3-25(17-18-10-6-4-7-11-18)20(26)16-24-21(22-2)23-14-15-27-19-12-8-5-9-13-19;/h4-13H,3,14-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111004820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).