1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine

C22H34N4O2 — CID 111716924

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCCc1coc(-c2ccc(C)cc2)n1)C(C)C
InChIInChI=1S/C22H34N4O2/c1-6-27-20(16(2)3)12-14-25-22(23-5)24-13-11-19-15-28-21(26-19)18-9-7-17(4)8-10-18/h7-10,15-16,20H,6,11-14H2,1-5H3,(H2,23,24,25)
InChIKeyNABAUTNBXQDWSW-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.81
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111716924) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111716924
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCCc1coc(-c2ccc(C)cc2)n1)C(C)C
InChIInChI=1S/C22H34N4O2/c1-6-27-20(16(2)3)12-14-25-22(23-5)24-13-11-19-15-28-21(26-19)18-9-7-17(4)8-10-18/h7-10,15-16,20H,6,11-14H2,1-5H3,(H2,23,24,25)
InChIKeyNABAUTNBXQDWSW-UHFFFAOYSA-N
XLogP3.81
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.81
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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Related Compounds

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
2-methyl-1-(4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111943144
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111971933
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401281
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980549
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585901
1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718717
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111680080
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111359707

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111716924) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine is CCOC(CCN/C(=N\C)NCCc1coc(-c2ccc(C)cc2)n1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is NABAUTNBXQDWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-6-27-20(16(2)3)12-14-25-22(23-5)24-13-11-19-15-28-21(26-19)18-9-7-17(4)8-10-18/h7-10,15-16,20H,6,11-14H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 386.54 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111716924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).