2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine

C16H28N4O2S — CID 109430921

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(O)CCC1SCC
InChIInChI=1S/C16H28N4O2S/c1-5-17-15(18-9-14-20-11(3)12(4)22-14)19-10-16(21)8-7-13(16)23-6-2/h13,21H,5-10H2,1-4H3,(H2,17,18,19)
InChIKeyOGPYRYVJMVCWOW-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.99
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine (PubChem CID 109430921) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
PubChem CID109430921
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(O)CCC1SCC
InChIInChI=1S/C16H28N4O2S/c1-5-17-15(18-9-14-20-11(3)12(4)22-14)19-10-16(21)8-7-13(16)23-6-2/h13,21H,5-10H2,1-4H3,(H2,17,18,19)
InChIKeyOGPYRYVJMVCWOW-UHFFFAOYSA-N
XLogP1.99
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 109432511
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430348
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109431434
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-propoxycyclohexyl)methyl]guanidine
CID 109428613
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111966112
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 109428612
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 109430337
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(3-methylcyclohexyl)methyl]guanidine
CID 109430605
1-[2-[cyclopropyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430487
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430944

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine (CID 109430921) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1(O)CCC1SCC.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The InChIKey is OGPYRYVJMVCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-5-17-15(18-9-14-20-11(3)12(4)22-14)19-10-16(21)8-7-13(16)23-6-2/h13,21H,5-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine is sourced from PubChem (CID 109430921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).