N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C17H23IN6 — CID 119131235

IUPACN'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C17H22N6.HI/c1-18-17(19-12-16-21-20-13-22(16)2)23-10-8-15(9-11-23)14-6-4-3-5-7-14;/h3-8,13H,9-12H2,1-2H3,(H,18,19);1H
InChIKeyHARAVPFRRXEASN-UHFFFAOYSA-N
MW438.32 g/mol
LogP2.30
Rot. Bonds3

About N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 119131235) has the molecular formula C17H23IN6 and a molecular weight of 438.32 g/mol. Its IUPAC name is N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID119131235
Molecular FormulaC17H23IN6
Molecular Weight438.32 g/mol
Exact Mass438.10
IUPAC NameN'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C17H22N6.HI/c1-18-17(19-12-16-21-20-13-22(16)2)23-10-8-15(9-11-23)14-6-4-3-5-7-14;/h3-8,13H,9-12H2,1-2H3,(H,18,19);1H
InChIKeyHARAVPFRRXEASN-UHFFFAOYSA-N
XLogP2.30
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.30
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

N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N'-methyl-4-phenyl-N-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263135
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119139670
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263541
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131238
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131278
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263966
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263563
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263120
N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263264
N-[7-(dimethylamino)heptyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263288

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 119131235) is N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nncn1C)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is HARAVPFRRXEASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6.HI/c1-18-17(19-12-16-21-20-13-22(16)2)23-10-8-15(9-11-23)14-6-4-3-5-7-14;/h3-8,13H,9-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119131235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).