2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C16H22F3IN4O — CID 111144387

IUPAC2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N1CCCC(C)C1.I
InChIInChI=1S/C16H21F3N4O.HI/c1-10-4-3-7-23(9-10)16(20-2)21-8-13(24)22-12-6-5-11(17)14(18)15(12)19;/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyWZXCZLNEULZALZ-UHFFFAOYSA-N
MW470.28 g/mol
LogP2.97
Rot. Bonds3

About 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111144387) has the molecular formula C16H22F3IN4O and a molecular weight of 470.28 g/mol. Its IUPAC name is 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111144387
Molecular FormulaC16H22F3IN4O
Molecular Weight470.28 g/mol
Exact Mass470.08
IUPAC Name2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N1CCCC(C)C1.I
InChIInChI=1S/C16H21F3N4O.HI/c1-10-4-3-7-23(9-10)16(20-2)21-8-13(24)22-12-6-5-11(17)14(18)15(12)19;/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyWZXCZLNEULZALZ-UHFFFAOYSA-N
XLogP2.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111744411
2-[[N-(1-acetylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 119133307
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
N-[(2-fluorophenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143725
1-(3-methylpiperidin-1-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
CID 109032918
2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111386506
2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111132941
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109435516
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111143803
2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111910776
2-(4-fluorophenyl)-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]acetamide
CID 111145258
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111316484

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111144387) is 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N1CCCC(C)C1.I.
What is the InChIKey of 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is WZXCZLNEULZALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O.HI/c1-10-4-3-7-23(9-10)16(20-2)21-8-13(24)22-12-6-5-11(17)14(18)15(12)19;/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)(H,22,24);1H.
What are the key properties of 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 470.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111144387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).