N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C20H25F3IN5O2 — CID 111234096

IUPACN-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C20H24F3N5O2.HI/c1-24-19(26-14-18(29)25-13-17-6-3-11-30-17)28-9-7-27(8-10-28)16-5-2-4-15(12-16)20(21,22)23;/h2-6,11-12H,7-10,13-14H2,1H3,(H,24,26)(H,25,29);1H
InChIKeyCASDIRAGCHJWQI-UHFFFAOYSA-N
MW551.35 g/mol
LogP2.93
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111234096) has the molecular formula C20H25F3IN5O2 and a molecular weight of 551.35 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111234096
Molecular FormulaC20H25F3IN5O2
Molecular Weight551.35 g/mol
Exact Mass551.10
IUPAC NameN-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C20H24F3N5O2.HI/c1-24-19(26-14-18(29)25-13-17-6-3-11-30-17)28-9-7-27(8-10-28)16-5-2-4-15(12-16)20(21,22)23;/h2-6,11-12H,7-10,13-14H2,1H3,(H,24,26)(H,25,29);1H
InChIKeyCASDIRAGCHJWQI-UHFFFAOYSA-N
XLogP2.93
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 2125852
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500512
N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111234104
4-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111165687
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111143803
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111233902
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234140
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997
2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 109442875

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111234096) is N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is CASDIRAGCHJWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2.HI/c1-24-19(26-14-18(29)25-13-17-6-3-11-30-17)28-9-7-27(8-10-28)16-5-2-4-15(12-16)20(21,22)23;/h2-6,11-12H,7-10,13-14H2,1H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 551.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111234096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).