4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide

C19H28N6O — CID 111960131

IUPAC4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCc2cccc(Cn3cncn3)c2)CC1
InChIInChI=1S/C19H28N6O/c1-3-26-18-7-9-24(10-8-18)19(20-2)22-12-16-5-4-6-17(11-16)13-25-15-21-14-23-25/h4-6,11,14-15,18H,3,7-10,12-13H2,1-2H3,(H,20,22)
InChIKeyNWAXXNMLTPSXRR-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.90
Rot. Bonds6

About 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide

4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 111960131) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID111960131
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCc2cccc(Cn3cncn3)c2)CC1
InChIInChI=1S/C19H28N6O/c1-3-26-18-7-9-24(10-8-18)19(20-2)22-12-16-5-4-6-17(11-16)13-25-15-21-14-23-25/h4-6,11,14-15,18H,3,7-10,12-13H2,1-2H3,(H,20,22)
InChIKeyNWAXXNMLTPSXRR-UHFFFAOYSA-N
XLogP1.90
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959155
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
4-ethoxy-N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111959461
4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959083
2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738
4-ethoxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 111960731
1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111160362
3-(methoxymethyl)-N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111736627
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958580
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450204
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913956

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide (CID 111960131) is 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide is CCOC1CCN(/C(=N/C)NCc2cccc(Cn3cncn3)c2)CC1.
What is the InChIKey of 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is NWAXXNMLTPSXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-3-26-18-7-9-24(10-8-18)19(20-2)22-12-16-5-4-6-17(11-16)13-25-15-21-14-23-25/h4-6,11,14-15,18H,3,7-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 356.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111960131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).