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

C15H30F3N5 — CID 109376663

IUPACN'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)C(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5/c1-12(2)21(5)7-6-20-14(19-4)23-10-8-22(9-11-23)13(3)15(16,17)18/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKeyFIPRWCXSKFRYDS-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.47
Rot. Bonds5

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

N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376663) has the molecular formula C15H30F3N5 and a molecular weight of 337.43 g/mol. Its IUPAC name is N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376663
Molecular FormulaC15H30F3N5
Molecular Weight337.43 g/mol
Exact Mass337.25
IUPAC NameN'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)C(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5/c1-12(2)21(5)7-6-20-14(19-4)23-10-8-22(9-11-23)13(3)15(16,17)18/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKeyFIPRWCXSKFRYDS-UHFFFAOYSA-N
XLogP1.47
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.47
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-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376663) is N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCN(C)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FIPRWCXSKFRYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5/c1-12(2)21(5)7-6-20-14(19-4)23-10-8-22(9-11-23)13(3)15(16,17)18/h12-13H,6-11H2,1-5H3,(H,19,20).
What are the key properties of N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 337.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).