3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide

C23H30FIN4O2 — CID 109426327

IUPAC3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H29FN4O2.HI/c1-17-8-9-18(16-21(17)24)22(29)26-12-13-27-23(25-2)28-14-10-20(11-15-28)30-19-6-4-3-5-7-19;/h3-9,16,20H,10-15H2,1-2H3,(H,25,27)(H,26,29);1H
InChIKeyWKXUUYVJBFXZCG-UHFFFAOYSA-N
MW540.42 g/mol
LogP3.60
Rot. Bonds6

About 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide

3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109426327) has the molecular formula C23H30FIN4O2 and a molecular weight of 540.42 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID109426327
Molecular FormulaC23H30FIN4O2
Molecular Weight540.42 g/mol
Exact Mass540.14
IUPAC Name3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H29FN4O2.HI/c1-17-8-9-18(16-21(17)24)22(29)26-12-13-27-23(25-2)28-14-10-20(11-15-28)30-19-6-4-3-5-7-19;/h3-9,16,20H,10-15H2,1-2H3,(H,25,27)(H,26,29);1H
InChIKeyWKXUUYVJBFXZCG-UHFFFAOYSA-N
XLogP3.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109427802
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428101
3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
CID 111290371
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
N'-methyl-N-[2-(2-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425405
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 109442463
N-[2-(2,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426655
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109426327) is 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is WKXUUYVJBFXZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.HI/c1-17-8-9-18(16-21(17)24)22(29)26-12-13-27-23(25-2)28-14-10-20(11-15-28)30-19-6-4-3-5-7-19;/h3-9,16,20H,10-15H2,1-2H3,(H,25,27)(H,26,29);1H.
What are the key properties of 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109426327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).