1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine

C18H34N4O2 — CID 98849261

IUPAC1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine
SMILESCCN/C(=N\C[C@@H]1C[C@H]2CC[C@H]1O2)N[C@H]1CCCN(CCOC)C1
InChIInChI=1S/C18H34N4O2/c1-3-19-18(20-12-14-11-16-6-7-17(14)24-16)21-15-5-4-8-22(13-15)9-10-23-2/h14-17H,3-13H2,1-2H3,(H2,19,20,21)/t14-,15-,16+,17+/m0/s1
InChIKeyOWKUGYPODRNDIQ-MWDXBVQZSA-N
MW338.50 g/mol
LogP1.22
Rot. Bonds7

About 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine

1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine (PubChem CID 98849261) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine
PubChem CID98849261
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine
SMILESCCN/C(=N\C[C@@H]1C[C@H]2CC[C@H]1O2)N[C@H]1CCCN(CCOC)C1
InChIInChI=1S/C18H34N4O2/c1-3-19-18(20-12-14-11-16-6-7-17(14)24-16)21-15-5-4-8-22(13-15)9-10-23-2/h14-17H,3-13H2,1-2H3,(H2,19,20,21)/t14-,15-,16+,17+/m0/s1
InChIKeyOWKUGYPODRNDIQ-MWDXBVQZSA-N
XLogP1.22
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine (CID 98849261) is 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine is CCN/C(=N\C[C@@H]1C[C@H]2CC[C@H]1O2)N[C@H]1CCCN(CCOC)C1.
What is the InChIKey of 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine?
The InChIKey is OWKUGYPODRNDIQ-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-3-19-18(20-12-14-11-16-6-7-17(14)24-16)21-15-5-4-8-22(13-15)9-10-23-2/h14-17H,3-13H2,1-2H3,(H2,19,20,21)/t14-,15-,16+,17+/m0/s1.
What are the key properties of 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine?
1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine has a molecular weight of 338.50 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine is sourced from PubChem (CID 98849261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).