1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C19H35N5O — CID 111674686

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCC2CCCN(CC)C2)on1
InChIInChI=1S/C19H35N5O/c1-5-16(6-2)18-11-17(25-23-18)13-22-19(20-4)21-12-15-9-8-10-24(7-3)14-15/h11,15-16H,5-10,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyRSDJKEPTWPVWCP-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.98
Rot. Bonds8

About 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111674686) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111674686
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCC2CCCN(CC)C2)on1
InChIInChI=1S/C19H35N5O/c1-5-16(6-2)18-11-17(25-23-18)13-22-19(20-4)21-12-15-9-8-10-24(7-3)14-15/h11,15-16H,5-10,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyRSDJKEPTWPVWCP-UHFFFAOYSA-N
XLogP2.98
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.98
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-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111675755
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676280
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675789
1-cyclohexyl-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493182
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522955
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955032
1-(3,3-dimethylbutyl)-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675950
1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111891276
2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111676454
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377286

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111674686) is 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCC(CC)c1cc(CN/C(=N\C)NCC2CCCN(CC)C2)on1.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is RSDJKEPTWPVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O/c1-5-16(6-2)18-11-17(25-23-18)13-22-19(20-4)21-12-15-9-8-10-24(7-3)14-15/h11,15-16H,5-10,12-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111674686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).