N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H28F3N5O — CID 109377745

IUPACN-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N5O/c1-3-20-15(21-12-14(25)23-6-4-5-7-23)24-10-8-22(9-11-24)13(2)16(17,18)19/h13H,3-12H2,1-2H3,(H,20,21)
InChIKeyYCXQYCQOOCULQS-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.14
Rot. Bonds4

About N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377745) has the molecular formula C16H28F3N5O and a molecular weight of 363.43 g/mol. Its IUPAC name is N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377745
Molecular FormulaC16H28F3N5O
Molecular Weight363.43 g/mol
Exact Mass363.22
IUPAC NameN-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N5O/c1-3-20-15(21-12-14(25)23-6-4-5-7-23)24-10-8-22(9-11-24)13(2)16(17,18)19/h13H,3-12H2,1-2H3,(H,20,21)
InChIKeyYCXQYCQOOCULQS-UHFFFAOYSA-N
XLogP1.14
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.14
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-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377745) is N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YCXQYCQOOCULQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O/c1-3-20-15(21-12-14(25)23-6-4-5-7-23)24-10-8-22(9-11-24)13(2)16(17,18)19/h13H,3-12H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 363.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).