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

C21H37IN6O2 — CID 109446794

IUPACN'-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
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H36N6O2.HI/c1-22-21(23-15-20-25-24-19-8-3-2-5-11-27(19)20)26-12-9-17(10-13-26)29-16-18-7-4-6-14-28-18;/h17-18H,2-16H2,1H3,(H,22,23);1H
InChIKeyHJHQXDGOLMJIFL-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.75
Rot. Bonds5

About 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

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 (PubChem CID 109446794) has the molecular formula C21H37IN6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-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
PubChem CID109446794
Molecular FormulaC21H37IN6O2
Molecular Weight532.47 g/mol
Exact Mass532.20
IUPAC NameN'-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
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H36N6O2.HI/c1-22-21(23-15-20-25-24-19-8-3-2-5-11-27(19)20)26-12-9-17(10-13-26)29-16-18-7-4-6-14-28-18;/h17-18H,2-16H2,1H3,(H,22,23);1H
InChIKeyHJHQXDGOLMJIFL-UHFFFAOYSA-N
XLogP2.75
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.75
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-(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
N'-methyl-4-(oxan-2-ylmethoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109448348
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447230
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109448750
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859
2-methyl-1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111137720
N-[(6-cyclohexyloxy-3-pyridinyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(/NCc1nnc2n1CCCCC2)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of 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?
The InChIKey is HJHQXDGOLMJIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2.HI/c1-22-21(23-15-20-25-24-19-8-3-2-5-11-27(19)20)26-12-9-17(10-13-26)29-16-18-7-4-6-14-28-18;/h17-18H,2-16H2,1H3,(H,22,23);1H.
What are the key properties of 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?
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 has a molecular weight of 532.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 109446794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).