N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H34F3N5 — CID 109378580

IUPACN-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN1CCC(CCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H34F3N5/c1-4-24-9-6-16(7-10-24)5-8-23-17(22-3)26-13-11-25(12-14-26)15(2)18(19,20)21/h15-16H,4-14H2,1-3H3,(H,22,23)
InChIKeyGJBAXHXBTFLQAS-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.25
Rot. Bonds5

About N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378580) has the molecular formula C18H34F3N5 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378580
Molecular FormulaC18H34F3N5
Molecular Weight377.50 g/mol
Exact Mass377.28
IUPAC NameN-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN1CCC(CCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H34F3N5/c1-4-24-9-6-16(7-10-24)5-8-23-17(22-3)26-13-11-25(12-14-26)15(2)18(19,20)21/h15-16H,4-14H2,1-3H3,(H,22,23)
InChIKeyGJBAXHXBTFLQAS-UHFFFAOYSA-N
XLogP2.25
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378580) is N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN1CCC(CCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GJBAXHXBTFLQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5/c1-4-24-9-6-16(7-10-24)5-8-23-17(22-3)26-13-11-25(12-14-26)15(2)18(19,20)21/h15-16H,4-14H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 377.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).