N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C19H33IN6O2 — CID 109448306

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C19H32N6O2.HI/c1-20-19(21-13-18-23-22-17-6-4-9-25(17)18)24-10-7-15(8-11-24)27-14-16-5-2-3-12-26-16;/h15-16H,2-14H2,1H3,(H,20,21);1H
InChIKeyXXFCXDDEAFHBEP-UHFFFAOYSA-N
MW504.42 g/mol
LogP1.97
Rot. Bonds5

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448306) has the molecular formula C19H33IN6O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448306
Molecular FormulaC19H33IN6O2
Molecular Weight504.42 g/mol
Exact Mass504.17
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C19H32N6O2.HI/c1-20-19(21-13-18-23-22-17-6-4-9-25(17)18)24-10-7-15(8-11-24)27-14-16-5-2-3-12-26-16;/h15-16H,2-14H2,1H3,(H,20,21);1H
InChIKeyXXFCXDDEAFHBEP-UHFFFAOYSA-N
XLogP1.97
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109446782
N'-methyl-4-(oxan-2-ylmethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109446794
N'-methyl-4-(oxan-2-ylmethoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109448348
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447230
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109448750
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-tert-butyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109446844
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447193
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450065
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448306) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2n1CCC2)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is XXFCXDDEAFHBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2.HI/c1-20-19(21-13-18-23-22-17-6-4-9-25(17)18)24-10-7-15(8-11-24)27-14-16-5-2-3-12-26-16;/h15-16H,2-14H2,1H3,(H,20,21);1H.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).