2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C20H26FIN4O3 — CID 111878672

IUPAC2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-4-22-20(23-12-14-5-10-17(27-2)11-18(14)28-3)24-13-19(26)25-16-8-6-15(21)7-9-16;/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYEQOQLDWIPJRDL-UHFFFAOYSA-N
MW516.36 g/mol
LogP3.15
Rot. Bonds8

About 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111878672) has the molecular formula C20H26FIN4O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111878672
Molecular FormulaC20H26FIN4O3
Molecular Weight516.36 g/mol
Exact Mass516.10
IUPAC Name2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-4-22-20(23-12-14-5-10-17(27-2)11-18(14)28-3)24-13-19(26)25-16-8-6-15(21)7-9-16;/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYEQOQLDWIPJRDL-UHFFFAOYSA-N
XLogP3.15
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 53.15
H-Bond Donors ≤ 53
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'}

Analyze 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111376542
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111879713
2-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)acetamide
CID 9400761
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
2-[(2,5-difluorophenyl)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111903495
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide
CID 111182333
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111878672) is 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC(=O)Nc1ccc(F)cc1.I.
What is the InChIKey of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is YEQOQLDWIPJRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3.HI/c1-4-22-20(23-12-14-5-10-17(27-2)11-18(14)28-3)24-13-19(26)25-16-8-6-15(21)7-9-16;/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 516.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111878672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).