N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

C23H28N6O2 — CID 109427085

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H28N6O2/c1-24-23(29-14-12-20(13-15-29)31-19-6-4-3-5-7-19)25-16-21-26-22(28-27-21)17-8-10-18(30-2)11-9-17/h3-11,20H,12-16H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyASROACHUHBPHAJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.10
Rot. Bonds6

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

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109427085) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
PubChem CID109427085
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H28N6O2/c1-24-23(29-14-12-20(13-15-29)31-19-6-4-3-5-7-19)25-16-21-26-22(28-27-21)17-8-10-18(30-2)11-9-17/h3-11,20H,12-16H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyASROACHUHBPHAJ-UHFFFAOYSA-N
XLogP3.10
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.10
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'}

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Related Compounds

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
4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148604
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143185
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
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727813
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427485
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368
N'-methyl-4-phenoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427074
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109425852
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427355

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (CID 109427085) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is ASROACHUHBPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-24-23(29-14-12-20(13-15-29)31-19-6-4-3-5-7-19)25-16-21-26-22(28-27-21)17-8-10-18(30-2)11-9-17/h3-11,20H,12-16H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 420.52 g/mol, XLogP of 3.10, 6 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-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109427085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).