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

C14H25F3N4O — CID 109377353

IUPACN'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O/c1-11(14(15,16)17)20-5-7-21(8-6-20)13(18-2)19-10-12-4-3-9-22-12/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyXQMRNNGJDTWGIV-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.31
Rot. Bonds3

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

N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377353) has the molecular formula C14H25F3N4O and a molecular weight of 322.38 g/mol. Its IUPAC name is N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377353
Molecular FormulaC14H25F3N4O
Molecular Weight322.38 g/mol
Exact Mass322.20
IUPAC NameN'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O/c1-11(14(15,16)17)20-5-7-21(8-6-20)13(18-2)19-10-12-4-3-9-22-12/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyXQMRNNGJDTWGIV-UHFFFAOYSA-N
XLogP1.31
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.31
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'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377353) is N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is XQMRNNGJDTWGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O/c1-11(14(15,16)17)20-5-7-21(8-6-20)13(18-2)19-10-12-4-3-9-22-12/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 322.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).