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

C22H39N5O — CID 111764355

IUPAC2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
SMILESCCN/C(=N\CC1CCN(Cc2nc(C)c(C)o2)CC1)NC1CCC(C)CC1
InChIInChI=1S/C22H39N5O/c1-5-23-22(26-20-8-6-16(2)7-9-20)24-14-19-10-12-27(13-11-19)15-21-25-17(3)18(4)28-21/h16,19-20H,5-15H2,1-4H3,(H2,23,24,26)
InChIKeyFBWQZCZOBCIAEC-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.64
Rot. Bonds6

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

2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111764355) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111764355
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
SMILESCCN/C(=N\CC1CCN(Cc2nc(C)c(C)o2)CC1)NC1CCC(C)CC1
InChIInChI=1S/C22H39N5O/c1-5-23-22(26-20-8-6-16(2)7-9-20)24-14-19-10-12-27(13-11-19)15-21-25-17(3)18(4)28-21/h16,19-20H,5-15H2,1-4H3,(H2,23,24,26)
InChIKeyFBWQZCZOBCIAEC-UHFFFAOYSA-N
XLogP3.64
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.64
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

1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111759478
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111759129
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111764572
1-[2-(4-chlorophenyl)ethyl]-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine
CID 111762597
1-cyclopentyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 119147292
1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808382
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761985
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762423
1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111768386
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766082
ethyl 4-[[N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808312
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine (CID 111764355) is 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine is CCN/C(=N\CC1CCN(Cc2nc(C)c(C)o2)CC1)NC1CCC(C)CC1.
What is the InChIKey of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is FBWQZCZOBCIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-5-23-22(26-20-8-6-16(2)7-9-20)24-14-19-10-12-27(13-11-19)15-21-25-17(3)18(4)28-21/h16,19-20H,5-15H2,1-4H3,(H2,23,24,26).
What are the key properties of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine?
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 389.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111764355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).