1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

C16H29N5O2 — CID 97242116

IUPAC1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCO[C@@H]1C[C@H](N/C(=N/C)NCc2nc(C)no2)C1(CC)CC
InChIInChI=1S/C16H29N5O2/c1-6-16(7-2)12(9-13(16)22-8-3)20-15(17-5)18-10-14-19-11(4)21-23-14/h12-13H,6-10H2,1-5H3,(H2,17,18,20)/t12-,13+/m0/s1
InChIKeyMILCQHDEYMBQOC-QWHCGFSZSA-N
MW323.44 g/mol
LogP2.03
Rot. Bonds7

About 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 97242116) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID97242116
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCO[C@@H]1C[C@H](N/C(=N/C)NCc2nc(C)no2)C1(CC)CC
InChIInChI=1S/C16H29N5O2/c1-6-16(7-2)12(9-13(16)22-8-3)20-15(17-5)18-10-14-19-11(4)21-23-14/h12-13H,6-10H2,1-5H3,(H2,17,18,20)/t12-,13+/m0/s1
InChIKeyMILCQHDEYMBQOC-QWHCGFSZSA-N
XLogP2.03
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
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

1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 75432268
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109390675
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 98562532
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 84589960
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390590
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109390290
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109390749
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109390518
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 109390421

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 97242116) is 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is CCO[C@@H]1C[C@H](N/C(=N/C)NCc2nc(C)no2)C1(CC)CC.
What is the InChIKey of 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is MILCQHDEYMBQOC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-6-16(7-2)12(9-13(16)22-8-3)20-15(17-5)18-10-14-19-11(4)21-23-14/h12-13H,6-10H2,1-5H3,(H2,17,18,20)/t12-,13+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 323.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 97242116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).