N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C18H33F3N4O2 — CID 109450035

IUPACN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H33F3N4O2/c1-22-17(23-8-11-24(2)14-18(19,20)21)25-9-6-15(7-10-25)27-13-16-5-3-4-12-26-16/h15-16H,3-14H2,1-2H3,(H,22,23)
InChIKeyMVPTUENWIQNLHC-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.11
Rot. Bonds7

About N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109450035) has the molecular formula C18H33F3N4O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109450035
Molecular FormulaC18H33F3N4O2
Molecular Weight394.48 g/mol
Exact Mass394.26
IUPAC NameN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H33F3N4O2/c1-22-17(23-8-11-24(2)14-18(19,20)21)25-9-6-15(7-10-25)27-13-16-5-3-4-12-26-16/h15-16H,3-14H2,1-2H3,(H,22,23)
InChIKeyMVPTUENWIQNLHC-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.11
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'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109450035) is N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCN(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is MVPTUENWIQNLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2/c1-22-17(23-8-11-24(2)14-18(19,20)21)25-9-6-15(7-10-25)27-13-16-5-3-4-12-26-16/h15-16H,3-14H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 394.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109450035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).