N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C21H27F2IN4O — CID 111854211

IUPACN-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCNC(=O)Cc1cccc(F)c1.I
InChIInChI=1S/C21H26F2N4O.HI/c1-3-24-21(27-14-17-7-8-19(23)15(2)11-17)26-10-9-25-20(28)13-16-5-4-6-18(22)12-16;/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyQPAJQGNBEUYTKA-UHFFFAOYSA-N
MW516.37 g/mol
LogP3.31
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111854211) has the molecular formula C21H27F2IN4O and a molecular weight of 516.37 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111854211
Molecular FormulaC21H27F2IN4O
Molecular Weight516.37 g/mol
Exact Mass516.12
IUPAC NameN-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCNC(=O)Cc1cccc(F)c1.I
InChIInChI=1S/C21H26F2N4O.HI/c1-3-24-21(27-14-17-7-8-19(23)15(2)11-17)26-10-9-25-20(28)13-16-5-4-6-18(22)12-16;/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyQPAJQGNBEUYTKA-UHFFFAOYSA-N
XLogP3.31
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111268454
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111854165
N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111412497
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111854211) is N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCNC(=O)Cc1cccc(F)c1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is QPAJQGNBEUYTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O.HI/c1-3-24-21(27-14-17-7-8-19(23)15(2)11-17)26-10-9-25-20(28)13-16-5-4-6-18(22)12-16;/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111854211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).