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

C19H28N6O — CID 111210799

IUPACN-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C)CC1
InChIInChI=1S/C19H28N6O/c1-4-20-19(25-11-9-14(2)10-12-25)21-13-17-22-18(24-23-17)15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,20,21)(H,22,23,24)
InChIKeySFWCQDMBRYYISH-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.68
Rot. Bonds5

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

N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 111210799) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
PubChem CID111210799
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C)CC1
InChIInChI=1S/C19H28N6O/c1-4-20-19(25-11-9-14(2)10-12-25)21-13-17-22-18(24-23-17)15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,20,21)(H,22,23,24)
InChIKeySFWCQDMBRYYISH-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.68
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-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739531
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111101583
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111261487
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-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254870
tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465376
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427085
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide (CID 111210799) is N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C)CC1.
What is the InChIKey of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is SFWCQDMBRYYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-4-20-19(25-11-9-14(2)10-12-25)21-13-17-22-18(24-23-17)15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,20,21)(H,22,23,24).
What are the key properties of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide?
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 356.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111210799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).