N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H31F3N6 — CID 109376763

IUPACN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N6/c1-3-21-16(22-12-15-13-23-4-6-25(15)7-5-23)26-10-8-24(9-11-26)14(2)17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyKKOGMOCQMRZQKZ-UHFFFAOYSA-N
MW376.47 g/mol
LogP0.52
Rot. Bonds4

About N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376763) has the molecular formula C17H31F3N6 and a molecular weight of 376.47 g/mol. Its IUPAC name is N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376763
Molecular FormulaC17H31F3N6
Molecular Weight376.47 g/mol
Exact Mass376.26
IUPAC NameN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N6/c1-3-21-16(22-12-15-13-23-4-6-25(15)7-5-23)26-10-8-24(9-11-26)14(2)17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyKKOGMOCQMRZQKZ-UHFFFAOYSA-N
XLogP0.52
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 50.52
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'}

Analyze N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 109376155
CID 109376155
CID 109376403
CID 109376403
CID 109376715
CID 109376715
CID 109376762
CID 109376762
CID 109376800
CID 109376800
CID 109376801
CID 109376801
CID 109377535
CID 109377535
CID 109377729
CID 109377729
CID 109378277
CID 109378277
CID 109378517
CID 109378517
CID 109378518
CID 109378518
CID 109378575
CID 109378575

Frequently Asked Questions

What is the IUPAC name of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376763) is N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is KKOGMOCQMRZQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N6/c1-3-21-16(22-12-15-13-23-4-6-25(15)7-5-23)26-10-8-24(9-11-26)14(2)17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,22).
What are the key properties of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 376.47 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).