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

C16H30F3N5O — CID 109378812

IUPACN-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-4-20-15(21-11-14-12-22(3)9-10-25-14)24-7-5-23(6-8-24)13(2)16(17,18)19/h13-14H,4-12H2,1-3H3,(H,20,21)
InChIKeyRGVDXPSIAXOMDL-UHFFFAOYSA-N
MW365.44 g/mol
LogP0.85
Rot. Bonds4

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

N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378812) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378812
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC NameN-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-4-20-15(21-11-14-12-22(3)9-10-25-14)24-7-5-23(6-8-24)13(2)16(17,18)19/h13-14H,4-12H2,1-3H3,(H,20,21)
InChIKeyRGVDXPSIAXOMDL-UHFFFAOYSA-N
XLogP0.85
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378812) is N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1CN(C)CCO1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is RGVDXPSIAXOMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-4-20-15(21-11-14-12-22(3)9-10-25-14)24-7-5-23(6-8-24)13(2)16(17,18)19/h13-14H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 365.44 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).