1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine

C22H34N4O — CID 111979839

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(C(C)C)cc1)NCCc1c(C)noc1C
InChIInChI=1S/C22H34N4O/c1-6-23-22(25-15-13-21-17(4)26-27-18(21)5)24-14-7-8-19-9-11-20(12-10-19)16(2)3/h9-12,16H,6-8,13-15H2,1-5H3,(H2,23,24,25)
InChIKeyLWQHWKHFVSPJRJ-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.15
Rot. Bonds9

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine (PubChem CID 111979839) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
PubChem CID111979839
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(C(C)C)cc1)NCCc1c(C)noc1C
InChIInChI=1S/C22H34N4O/c1-6-23-22(25-15-13-21-17(4)26-27-18(21)5)24-14-7-8-19-9-11-20(12-10-19)16(2)3/h9-12,16H,6-8,13-15H2,1-5H3,(H2,23,24,25)
InChIKeyLWQHWKHFVSPJRJ-UHFFFAOYSA-N
XLogP4.15
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-propylguanidine
CID 111763431
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549598
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474218
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111769213
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethylguanidine
CID 109495601
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111764426
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979911
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111979767
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768889
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979960
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine (CID 111979839) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine is CCN/C(=N\CCCc1ccc(C(C)C)cc1)NCCc1c(C)noc1C.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The InChIKey is LWQHWKHFVSPJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-6-23-22(25-15-13-21-17(4)26-27-18(21)5)24-14-7-8-19-9-11-20(12-10-19)16(2)3/h9-12,16H,6-8,13-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine has a molecular weight of 370.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine is sourced from PubChem (CID 111979839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).