N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H29F3N4O — CID 109379342

IUPACN-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4O/c1-4-23-12-6-5-7-20-14(19-3)22-10-8-21(9-11-22)13(2)15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20)
InChIKeyPYMVSAXNJQVIKF-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.95
Rot. Bonds7

About N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379342) has the molecular formula C15H29F3N4O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379342
Molecular FormulaC15H29F3N4O
Molecular Weight338.42 g/mol
Exact Mass338.23
IUPAC NameN-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4O/c1-4-23-12-6-5-7-20-14(19-3)22-10-8-21(9-11-22)13(2)15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20)
InChIKeyPYMVSAXNJQVIKF-UHFFFAOYSA-N
XLogP1.95
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379342) is N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCOCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PYMVSAXNJQVIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O/c1-4-23-12-6-5-7-20-14(19-3)22-10-8-21(9-11-22)13(2)15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20).
What are the key properties of N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 338.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxybutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).