4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide

C15H27F3N4O — CID 96998576

IUPAC4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N\C)N[C@H]2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H27F3N4O/c1-3-23-13-5-8-22(9-6-13)14(19-2)20-12-4-7-21(10-12)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyDSQBSJOKOWKECX-LBPRGKRZSA-N
MW336.40 g/mol
LogP1.70
Rot. Bonds4

About 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide

4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide (PubChem CID 96998576) has the molecular formula C15H27F3N4O and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
PubChem CID96998576
Molecular FormulaC15H27F3N4O
Molecular Weight336.40 g/mol
Exact Mass336.21
IUPAC Name4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N\C)N[C@H]2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H27F3N4O/c1-3-23-13-5-8-22(9-6-13)14(19-2)20-12-4-7-21(10-12)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyDSQBSJOKOWKECX-LBPRGKRZSA-N
XLogP1.70
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.70
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 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide (CID 96998576) is 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide is CCOC1CCN(/C(=N\C)N[C@H]2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
The InChIKey is DSQBSJOKOWKECX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27F3N4O/c1-3-23-13-5-8-22(9-6-13)14(19-2)20-12-4-7-21(10-12)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide has a molecular weight of 336.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 96998576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).