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

C17H31N5O — CID 111808382

IUPAC1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCCCCN/C(N)=N/CC1CCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C17H31N5O/c1-4-5-8-19-17(18)20-11-15-6-9-22(10-7-15)12-16-21-13(2)14(3)23-16/h15H,4-12H2,1-3H3,(H3,18,19,20)
InChIKeyAPYRFLULYULWSP-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.21
Rot. Bonds7

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

1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111808382) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111808382
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCCCCN/C(N)=N/CC1CCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C17H31N5O/c1-4-5-8-19-17(18)20-11-15-6-9-22(10-7-15)12-16-21-13(2)14(3)23-16/h15H,4-12H2,1-3H3,(H3,18,19,20)
InChIKeyAPYRFLULYULWSP-UHFFFAOYSA-N
XLogP2.21
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylguanidine
CID 111808286
1-cyclopentyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 119147292
1-butyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761360
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111759129
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111808308
ethyl 4-[[N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808312
N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide
CID 86779293
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-(4-methylcyclohexyl)guanidine
CID 111764355
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808318
1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111768386

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine (CID 111808382) is 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine is CCCCN/C(N)=N/CC1CCN(Cc2nc(C)c(C)o2)CC1.
What is the InChIKey of 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is APYRFLULYULWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-4-5-8-19-17(18)20-11-15-6-9-22(10-7-15)12-16-21-13(2)14(3)23-16/h15H,4-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111808382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).