1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C20H29N5O — CID 111980583

IUPAC1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC1CCCN(C)C1
InChIInChI=1S/C20H29N5O/c1-3-21-20(22-12-16-8-7-11-25(2)14-16)23-13-18-15-26-19(24-18)17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3,(H2,21,22,23)
InChIKeyKKCSLBZFHLYIHK-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.74
Rot. Bonds6

About 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980583) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980583
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC1CCCN(C)C1
InChIInChI=1S/C20H29N5O/c1-3-21-20(22-12-16-8-7-11-25(2)14-16)23-13-18-15-26-19(24-18)17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3,(H2,21,22,23)
InChIKeyKKCSLBZFHLYIHK-UHFFFAOYSA-N
XLogP2.74
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.74
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-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111592266
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553258
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111766218
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553547
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553467
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591296
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111809336
1-(2-ethoxyethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553975

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980583) is 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC1CCCN(C)C1.
What is the InChIKey of 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is KKCSLBZFHLYIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-21-20(22-12-16-8-7-11-25(2)14-16)23-13-18-15-26-19(24-18)17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).