1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine

C21H28N4O — CID 111799562

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ncc(-c2ccc(C)cc2)o1
InChIInChI=1S/C21H28N4O/c1-16-8-10-18(11-9-16)19-14-24-20(26-19)15-25-21(22-2)23-13-12-17-6-4-3-5-7-17/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyODKGJGGZKJKNPX-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine (PubChem CID 111799562) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
PubChem CID111799562
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ncc(-c2ccc(C)cc2)o1
InChIInChI=1S/C21H28N4O/c1-16-8-10-18(11-9-16)19-14-24-20(26-19)15-25-21(22-2)23-13-12-17-6-4-3-5-7-17/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyODKGJGGZKJKNPX-UHFFFAOYSA-N
XLogP4.21
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111592375
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111799457
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512418
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474678
1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111548113
1-[2-(cyclohexen-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512457
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111601864
N-[2-(cyclohexen-1-yl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 30133292
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111813108
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401609
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111208223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine (CID 111799562) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1ncc(-c2ccc(C)cc2)o1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
The InChIKey is ODKGJGGZKJKNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-8-10-18(11-9-16)19-14-24-20(26-19)15-25-21(22-2)23-13-12-17-6-4-3-5-7-17/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111799562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).