1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine

C18H30N4O — CID 111592375

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H30N4O/c1-18(2,3)15-12-21-16(23-15)13-22-17(19-4)20-11-10-14-8-6-5-7-9-14/h8,12H,5-7,9-11,13H2,1-4H3,(H2,19,20,22)
InChIKeyPPNAITJEDTUOJD-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.53
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (PubChem CID 111592375) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
PubChem CID111592375
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H30N4O/c1-18(2,3)15-12-21-16(23-15)13-22-17(19-4)20-11-10-14-8-6-5-7-9-14/h8,12H,5-7,9-11,13H2,1-4H3,(H2,19,20,22)
InChIKeyPPNAITJEDTUOJD-UHFFFAOYSA-N
XLogP3.53
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.53
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-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799562
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111594426
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512418
N-[4-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111595768
1-[2-(cyclohexen-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512457
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-cyclobutyl-2-methylguanidine
CID 119153688
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111601864

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (CID 111592375) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is C/N=C(/NCCC1=CCCCC1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The InChIKey is PPNAITJEDTUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-18(2,3)15-12-21-16(23-15)13-22-17(19-4)20-11-10-14-8-6-5-7-9-14/h8,12H,5-7,9-11,13H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine has a molecular weight of 318.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111592375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).