ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H35N5O3 — CID 111516193

IUPACethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H35N5O3/c1-5-15(6-2)18-13-17(28-24-18)14-22-19(21-7-3)23-16-9-11-25(12-10-16)20(26)27-8-4/h13,15-16H,5-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyVUYQBCOZKOPTGG-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.25
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111516193) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111516193
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Nameethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H35N5O3/c1-5-15(6-2)18-13-17(28-24-18)14-22-19(21-7-3)23-16-9-11-25(12-10-16)20(26)27-8-4/h13,15-16H,5-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyVUYQBCOZKOPTGG-UHFFFAOYSA-N
XLogP3.25
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-cyclohexyl-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493170
ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511256
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328340
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328791
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111511251
ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111516193) is ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1cc(C(CC)CC)no1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is VUYQBCOZKOPTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-5-15(6-2)18-13-17(28-24-18)14-22-19(21-7-3)23-16-9-11-25(12-10-16)20(26)27-8-4/h13,15-16H,5-12,14H2,1-4H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).