N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H32IN7O — CID 119143185

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(N2CCCCC2)C1.I
InChIInChI=1S/C21H31N7O.HI/c1-22-21(28-13-10-17(15-28)27-11-4-3-5-12-27)23-14-19-24-20(26-25-19)16-6-8-18(29-2)9-7-16;/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,23)(H,24,25,26);1H
InChIKeyAZPMZXGNVHKWIE-UHFFFAOYSA-N
MW525.44 g/mol
LogP2.73
Rot. Bonds5

About N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143185) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143185
Molecular FormulaC21H32IN7O
Molecular Weight525.44 g/mol
Exact Mass525.17
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(N2CCCCC2)C1.I
InChIInChI=1S/C21H31N7O.HI/c1-22-21(28-13-10-17(15-28)27-11-4-3-5-12-27)23-14-19-24-20(26-25-19)16-6-8-18(29-2)9-7-16;/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,23)(H,24,25,26);1H
InChIKeyAZPMZXGNVHKWIE-UHFFFAOYSA-N
XLogP2.73
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727813
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742600
methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254870
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526170
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427085
4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148604
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143111
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256942
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 56524382
1-(3,5-dimethylbenzoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 56524012
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 110945727
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 119143185) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(N2CCCCC2)C1.I.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AZPMZXGNVHKWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-22-21(28-13-10-17(15-28)27-11-4-3-5-12-27)23-14-19-24-20(26-25-19)16-6-8-18(29-2)9-7-16;/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,23)(H,24,25,26);1H.
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).