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

C16H29F3N6 — CID 109378518

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N6/c1-13(16(17,18)19)23-7-9-25(10-8-23)15(20-2)21-11-14-12-22-3-5-24(14)6-4-22/h13-14H,3-12H2,1-2H3,(H,20,21)
InChIKeyBAHKZHOSNJTQBC-UHFFFAOYSA-N
MW362.44 g/mol
LogP0.13
Rot. Bonds3

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

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378518) has the molecular formula C16H29F3N6 and a molecular weight of 362.44 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378518
Molecular FormulaC16H29F3N6
Molecular Weight362.44 g/mol
Exact Mass362.24
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N6/c1-13(16(17,18)19)23-7-9-25(10-8-23)15(20-2)21-11-14-12-22-3-5-24(14)6-4-22/h13-14H,3-12H2,1-2H3,(H,20,21)
InChIKeyBAHKZHOSNJTQBC-UHFFFAOYSA-N
XLogP0.13
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 50.13
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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378518) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-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'-methyl-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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(/NCC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is BAHKZHOSNJTQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N6/c1-13(16(17,18)19)23-7-9-25(10-8-23)15(20-2)21-11-14-12-22-3-5-24(14)6-4-22/h13-14H,3-12H2,1-2H3,(H,20,21).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 362.44 g/mol, XLogP of 0.13, 3 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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).