N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide

C20H27IN4O2 — CID 110954521

IUPACN-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCOc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(23-15-17-8-5-4-6-9-17)22-12-13-26-19-11-7-10-18(14-19)24-16(2)25;/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyJRGDMFDULGLNEG-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.40
Rot. Bonds8

About N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 110954521) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID110954521
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC NameN-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCOc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(23-15-17-8-5-4-6-9-17)22-12-13-26-19-11-7-10-18(14-19)24-16(2)25;/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyJRGDMFDULGLNEG-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': '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-[3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111265831
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111943840
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111896011
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632762
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
N-[3-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111586464
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111692451
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide (CID 110954521) is N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCOc1cccc(NC(C)=O)c1.I.
What is the InChIKey of N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is JRGDMFDULGLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-3-21-20(23-15-17-8-5-4-6-9-17)22-12-13-26-19-11-7-10-18(14-19)24-16(2)25;/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;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 N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).