4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide

C22H30N4O2 — CID 111959083

IUPAC4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCc2cccc(OCc3ccccn3)c2)CC1
InChIInChI=1S/C22H30N4O2/c1-3-27-20-10-13-26(14-11-20)22(23-2)25-16-18-7-6-9-21(15-18)28-17-19-8-4-5-12-24-19/h4-9,12,15,20H,3,10-11,13-14,16-17H2,1-2H3,(H,23,25)
InChIKeyOGCRWFSFLQDRNX-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.24
Rot. Bonds7

About 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide

4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 111959083) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID111959083
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N/C)NCc2cccc(OCc3ccccn3)c2)CC1
InChIInChI=1S/C22H30N4O2/c1-3-27-20-10-13-26(14-11-20)22(23-2)25-16-18-7-6-9-21(15-18)28-17-19-8-4-5-12-24-19/h4-9,12,15,20H,3,10-11,13-14,16-17H2,1-2H3,(H,23,25)
InChIKeyOGCRWFSFLQDRNX-UHFFFAOYSA-N
XLogP3.24
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

4-ethoxy-N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111959461
4-ethoxy-N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111958653
4-ethoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958532
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111398093
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111960131
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111568569
4-ethoxy-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960864
4-ethoxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 111960731
N-[(1-benzylpyrazol-4-yl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959155

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide (CID 111959083) is 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide is CCOC1CCN(/C(=N/C)NCc2cccc(OCc3ccccn3)c2)CC1.
What is the InChIKey of 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is OGCRWFSFLQDRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-27-20-10-13-26(14-11-20)22(23-2)25-16-18-7-6-9-21(15-18)28-17-19-8-4-5-12-24-19/h4-9,12,15,20H,3,10-11,13-14,16-17H2,1-2H3,(H,23,25).
What are the key properties of 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide?
4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N'-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111959083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).