N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C18H28FIN4O — CID 111734790

IUPACN-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C18H27FN4O.HI/c1-13(2)9-14-7-8-23(12-14)18(20-3)21-11-17(24)22-16-6-4-5-15(19)10-16;/h4-6,10,13-14H,7-9,11-12H2,1-3H3,(H,20,21)(H,22,24);1H
InChIKeyPSOMRSRAKWDDKS-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.33
Rot. Bonds5

About N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111734790) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111734790
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC NameN-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C18H27FN4O.HI/c1-13(2)9-14-7-8-23(12-14)18(20-3)21-11-17(24)22-16-6-4-5-15(19)10-16;/h4-6,10,13-14H,7-9,11-12H2,1-3H3,(H,20,21)(H,22,24);1H
InChIKeyPSOMRSRAKWDDKS-UHFFFAOYSA-N
XLogP3.33
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111734233
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111736738
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110946849
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111148742
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111319163
N-(3-fluorophenyl)-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 109453679

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111734790) is N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cccc(F)c1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is PSOMRSRAKWDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-13(2)9-14-7-8-23(12-14)18(20-3)21-11-17(24)22-16-6-4-5-15(19)10-16;/h4-6,10,13-14H,7-9,11-12H2,1-3H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111734790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).