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

C20H24F2IN5O — CID 111148742

IUPACN-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H23F2N5O.HI/c1-23-20(24-14-19(28)25-16-6-4-5-15(21)13-16)27-11-9-26(10-12-27)18-8-3-2-7-17(18)22;/h2-8,13H,9-12,14H2,1H3,(H,23,24)(H,25,28);1H
InChIKeyGPGMLVUSQXBJGI-UHFFFAOYSA-N
MW515.35 g/mol
LogP2.92
Rot. Bonds4

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

N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111148742) has the molecular formula C20H24F2IN5O and a molecular weight of 515.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111148742
Molecular FormulaC20H24F2IN5O
Molecular Weight515.35 g/mol
Exact Mass515.10
IUPAC NameN-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H23F2N5O.HI/c1-23-20(24-14-19(28)25-16-6-4-5-15(21)13-16)27-11-9-26(10-12-27)18-8-3-2-7-17(18)22;/h2-8,13H,9-12,14H2,1H3,(H,23,24)(H,25,28);1H
InChIKeyGPGMLVUSQXBJGI-UHFFFAOYSA-N
XLogP2.92
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 52.92
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

N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110946849
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111148340
N-(3-fluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 740647
N-(3-ethynylphenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 110961214
N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111148906
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111185882
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-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (CID 111148742) is N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is GPGMLVUSQXBJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O.HI/c1-23-20(24-14-19(28)25-16-6-4-5-15(21)13-16)27-11-9-26(10-12-27)18-8-3-2-7-17(18)22;/h2-8,13H,9-12,14H2,1H3,(H,23,24)(H,25,28);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 515.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111148742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).