N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H33F3N4O — CID 109378139

IUPACN-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOC(CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1)C(C)C
InChIInChI=1S/C17H33F3N4O/c1-6-25-15(13(2)3)7-8-22-16(21-5)24-11-9-23(10-12-24)14(4)17(18,19)20/h13-15H,6-12H2,1-5H3,(H,21,22)
InChIKeyYGWLFXOAQJQVCY-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.58
Rot. Bonds7

About N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378139) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378139
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC NameN-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOC(CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1)C(C)C
InChIInChI=1S/C17H33F3N4O/c1-6-25-15(13(2)3)7-8-22-16(21-5)24-11-9-23(10-12-24)14(4)17(18,19)20/h13-15H,6-12H2,1-5H3,(H,21,22)
InChIKeyYGWLFXOAQJQVCY-UHFFFAOYSA-N
XLogP2.58
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 86778664
4-ethoxy-N'-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998575
4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998576
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376385
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376602
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376603
N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377068
N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377069
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377144
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377145
N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377738

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378139) is N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCOC(CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1)C(C)C.
What is the InChIKey of N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YGWLFXOAQJQVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/c1-6-25-15(13(2)3)7-8-22-16(21-5)24-11-9-23(10-12-24)14(4)17(18,19)20/h13-15H,6-12H2,1-5H3,(H,21,22).
What are the key properties of N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).