N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

C16H24FIN4O2 — CID 111736738

IUPACN-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C16H23FN4O2.HI/c1-18-16(21-8-7-12(10-21)11-23-2)19-9-15(22)20-14-5-3-13(17)4-6-14;/h3-6,12H,7-11H2,1-2H3,(H,18,19)(H,20,22);1H
InChIKeyBCYPFLCRFCAULX-UHFFFAOYSA-N
MW450.30 g/mol
LogP1.93
Rot. Bonds5

About N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111736738) has the molecular formula C16H24FIN4O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111736738
Molecular FormulaC16H24FIN4O2
Molecular Weight450.30 g/mol
Exact Mass450.09
IUPAC NameN-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C16H23FN4O2.HI/c1-18-16(21-8-7-12(10-21)11-23-2)19-9-15(22)20-14-5-3-13(17)4-6-14;/h3-6,12H,7-11H2,1-2H3,(H,18,19)(H,20,22);1H
InChIKeyBCYPFLCRFCAULX-UHFFFAOYSA-N
XLogP1.93
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993801
N-(5-bromo-2-methylphenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 119143468
2-[(4-fluorophenyl)methyl]-3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111736382
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111734790
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157111
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
N-[4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111735100
2-(dimethylamino)-N-[3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111737130
N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111746338
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide
CID 109446869

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (CID 111736738) is N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)cc1)N1CCC(COC)C1.I.
What is the InChIKey of N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BCYPFLCRFCAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2.HI/c1-18-16(21-8-7-12(10-21)11-23-2)19-9-15(22)20-14-5-3-13(17)4-6-14;/h3-6,12H,7-11H2,1-2H3,(H,18,19)(H,20,22);1H.
What are the key properties of N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 450.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111736738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).