N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C19H27F3N4O2 — CID 111958945

IUPACN-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCOC1CCN(/C(=N\C)NCCNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-3-28-16-8-12-26(13-9-16)18(23-2)25-11-10-24-17(27)14-4-6-15(7-5-14)19(20,21)22/h4-7,16H,3,8-13H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyZQUTUBXSISATJF-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.51
Rot. Bonds6

About N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 111958945) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID111958945
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC NameN-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCOC1CCN(/C(=N\C)NCCNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-3-28-16-8-12-26(13-9-16)18(23-2)25-11-10-24-17(27)14-4-6-15(7-5-14)19(20,21)22/h4-7,16H,3,8-13H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyZQUTUBXSISATJF-UHFFFAOYSA-N
XLogP2.51
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.51
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'}

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Related Compounds

ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
N-[3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111958471
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111959723
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111959713
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111959822
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
4-ethoxy-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111960178
N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111959557
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
ethyl 1-[N-ethyl-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154859
4-ethoxy-N'-methyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959186
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 111958945) is N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is CCOC1CCN(/C(=N\C)NCCNC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZQUTUBXSISATJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-3-28-16-8-12-26(13-9-16)18(23-2)25-11-10-24-17(27)14-4-6-15(7-5-14)19(20,21)22/h4-7,16H,3,8-13H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 400.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111958945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).