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

C17H21FIN5O — CID 111231022

IUPAC2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C17H20FN5O.HI/c1-2-20-17(21-10-13-5-7-14(18)8-6-13)22-12-16(24)23-15-4-3-9-19-11-15;/h3-9,11H,2,10,12H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyCBNMWMHXNZDSQH-UHFFFAOYSA-N
MW457.29 g/mol
LogP2.53
Rot. Bonds6

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

2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111231022) has the molecular formula C17H21FIN5O and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111231022
Molecular FormulaC17H21FIN5O
Molecular Weight457.29 g/mol
Exact Mass457.08
IUPAC Name2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C17H20FN5O.HI/c1-2-20-17(21-10-13-5-7-14(18)8-6-13)22-12-16(24)23-15-4-3-9-19-11-15;/h3-9,11H,2,10,12H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyCBNMWMHXNZDSQH-UHFFFAOYSA-N
XLogP2.53
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 52.53
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'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111132283
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111854011
2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111901378
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111412755
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111231901
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111310793
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 111093026

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111231022) is 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is CBNMWMHXNZDSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O.HI/c1-2-20-17(21-10-13-5-7-14(18)8-6-13)22-12-16(24)23-15-4-3-9-19-11-15;/h3-9,11H,2,10,12H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 457.29 g/mol, XLogP of 2.53, 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-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111231022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).