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

C17H24N6O — CID 111101583

IUPACN'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCOc1ccc(-c2n[nH]c(C/N=C(\N)N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C17H24N6O/c1-12-4-3-9-23(11-12)17(18)19-10-15-20-16(22-21-15)13-5-7-14(24-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19)(H,20,21,22)
InChIKeyGMHHDEHKZZXHOH-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.03
Rot. Bonds4

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

N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 111101583) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID111101583
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC NameN'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCOc1ccc(-c2n[nH]c(C/N=C(\N)N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C17H24N6O/c1-12-4-3-9-23(11-12)17(18)19-10-15-20-16(22-21-15)13-5-7-14(24-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19)(H,20,21,22)
InChIKeyGMHHDEHKZZXHOH-UHFFFAOYSA-N
XLogP2.03
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[(5-methoxy-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 120580585
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111210799
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111261487
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535
N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111027183
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111600284
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 119121624
N'-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111041610
1-(3-ethoxypropyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111101564
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide (CID 111101583) is N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide is COc1ccc(-c2n[nH]c(C/N=C(\N)N3CCCC(C)C3)n2)cc1.
What is the InChIKey of N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is GMHHDEHKZZXHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-12-4-3-9-23(11-12)17(18)19-10-15-20-16(22-21-15)13-5-7-14(24-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19)(H,20,21,22).
What are the key properties of N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide?
N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 328.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111101583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).