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

C16H32F3N5 — CID 109376181

IUPACN-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCC(C)N(C)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5/c1-6-13(2)22(5)8-7-21-15(20-4)24-11-9-23(10-12-24)14(3)16(17,18)19/h13-14H,6-12H2,1-5H3,(H,20,21)
InChIKeyMHJSWVOZMWJBSX-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.86
Rot. Bonds6

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

N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376181) has the molecular formula C16H32F3N5 and a molecular weight of 351.46 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376181
Molecular FormulaC16H32F3N5
Molecular Weight351.46 g/mol
Exact Mass351.26
IUPAC NameN-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCC(C)N(C)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5/c1-6-13(2)22(5)8-7-21-15(20-4)24-11-9-23(10-12-24)14(3)16(17,18)19/h13-14H,6-12H2,1-5H3,(H,20,21)
InChIKeyMHJSWVOZMWJBSX-UHFFFAOYSA-N
XLogP1.86
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.86
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-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376181) is N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCC(C)N(C)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is MHJSWVOZMWJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5/c1-6-13(2)22(5)8-7-21-15(20-4)24-11-9-23(10-12-24)14(3)16(17,18)19/h13-14H,6-12H2,1-5H3,(H,20,21).
What are the key properties of N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 351.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).