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

C18H23FIN5O — CID 111854011

IUPAC2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C18H22FN5O.HI/c1-3-21-18(22-10-14-6-7-16(19)13(2)9-14)23-12-17(25)24-15-5-4-8-20-11-15;/h4-9,11H,3,10,12H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGHKIJNYEMNWEGA-UHFFFAOYSA-N
MW471.32 g/mol
LogP2.84
Rot. Bonds6

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

2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111854011) has the molecular formula C18H23FIN5O and a molecular weight of 471.32 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111854011
Molecular FormulaC18H23FIN5O
Molecular Weight471.32 g/mol
Exact Mass471.09
IUPAC Name2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C18H22FN5O.HI/c1-3-21-18(22-10-14-6-7-16(19)13(2)9-14)23-12-17(25)24-15-5-4-8-20-11-15;/h4-9,11H,3,10,12H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGHKIJNYEMNWEGA-UHFFFAOYSA-N
XLogP2.84
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111132283
2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111901378
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111412755
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111845111
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
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-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111854211

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111854011) is 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is GHKIJNYEMNWEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O.HI/c1-3-21-18(22-10-14-6-7-16(19)13(2)9-14)23-12-17(25)24-15-5-4-8-20-11-15;/h4-9,11H,3,10,12H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 471.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111854011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).