N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H33F3N4O — CID 109377739

IUPACN-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H33F3N4O/c1-5-21-16(22-7-6-12-25-13-14(2)3)24-10-8-23(9-11-24)15(4)17(18,19)20/h14-15H,5-13H2,1-4H3,(H,21,22)
InChIKeyQZKUPIOZFAPCNI-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.58
Rot. Bonds8

About N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377739) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377739
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC NameN-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H33F3N4O/c1-5-21-16(22-7-6-12-25-13-14(2)3)24-10-8-23(9-11-24)15(4)17(18,19)20/h14-15H,5-13H2,1-4H3,(H,21,22)
InChIKeyQZKUPIOZFAPCNI-UHFFFAOYSA-N
XLogP2.58
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': '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

N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376081
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376278
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376279
N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376284
N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376285
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376316
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376317
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376329
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377739) is N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is QZKUPIOZFAPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/c1-5-21-16(22-7-6-12-25-13-14(2)3)24-10-8-23(9-11-24)15(4)17(18,19)20/h14-15H,5-13H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).