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

C16H30F3IN6 — CID 109378517

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N6.HI/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);1H
InChIKeyMCKMUXWRYVJJRT-UHFFFAOYSA-N
MW490.36 g/mol
LogP0.75
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;hydroiodide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378517) has the molecular formula C16H30F3IN6 and a molecular weight of 490.36 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;hydroiodide.

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;hydroiodide
PubChem CID109378517
Molecular FormulaC16H30F3IN6
Molecular Weight490.36 g/mol
Exact Mass490.15
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N6.HI/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);1H
InChIKeyMCKMUXWRYVJJRT-UHFFFAOYSA-N
XLogP0.75
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 50.75
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 109376154
CID 109376154
CID 109376402
CID 109376402
CID 109376714
CID 109376714
CID 109376762
CID 109376762
CID 109376763
CID 109376763
CID 109376800
CID 109376800
CID 109376801
CID 109376801
CID 109377534
CID 109377534
CID 109377728
CID 109377728
CID 109378276
CID 109378276
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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
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;hydroiodide (CID 109378517) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
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;hydroiodide?
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;hydroiodide is C/N=C(/NCC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.I.
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;hydroiodide?
The InChIKey is MCKMUXWRYVJJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N6.HI/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);1H.
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;hydroiodide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 490.36 g/mol, XLogP of 0.75, 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;hydroiodide is sourced from PubChem (CID 109378517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).