N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C20H38F3IN4O — CID 109378915

IUPACN-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCCOC1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C20H37F3N4O.HI/c1-17(20(21,22)23)26-12-14-27(15-13-26)19(24-2)25-11-7-4-8-16-28-18-9-5-3-6-10-18;/h17-18H,3-16H2,1-2H3,(H,24,25);1H
InChIKeyVZKIZXQNRAOGQT-UHFFFAOYSA-N
MW534.45 g/mol
LogP4.27
Rot. Bonds8

About N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378915) has the molecular formula C20H38F3IN4O and a molecular weight of 534.45 g/mol. Its IUPAC name is N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378915
Molecular FormulaC20H38F3IN4O
Molecular Weight534.45 g/mol
Exact Mass534.20
IUPAC NameN-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCCOC1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C20H37F3N4O.HI/c1-17(20(21,22)23)26-12-14-27(15-13-26)19(24-2)25-11-7-4-8-16-28-18-9-5-3-6-10-18;/h17-18H,3-16H2,1-2H3,(H,24,25);1H
InChIKeyVZKIZXQNRAOGQT-UHFFFAOYSA-N
XLogP4.27
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376830
N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376831
N-ethyl-N'-(5-methoxypentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376904
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377012
N-(3-cyclopentyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377132
N-(5-methoxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377146
N-(5-methoxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377147
N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377352
N'-methyl-N-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377562
N'-methyl-N-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377563
N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378916
N-(3-cyclohexyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378953

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378915) is N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCCOC1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VZKIZXQNRAOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F3N4O.HI/c1-17(20(21,22)23)26-12-14-27(15-13-26)19(24-2)25-11-7-4-8-16-28-18-9-5-3-6-10-18;/h17-18H,3-16H2,1-2H3,(H,24,25);1H.
What are the key properties of N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).