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

C16H27N5O3 — CID 111785074

IUPACethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cc(CC)no2)CC1
InChIInChI=1S/C16H27N5O3/c1-4-12-10-14(24-20-12)11-18-15(17-3)19-13-6-8-21(9-7-13)16(22)23-5-2/h10,13H,4-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyIAERJZOKVANUKI-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.52
Rot. Bonds5

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

ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111785074) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111785074
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Nameethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cc(CC)no2)CC1
InChIInChI=1S/C16H27N5O3/c1-4-12-10-14(24-20-12)11-18-15(17-3)19-13-6-8-21(9-7-13)16(22)23-5-2/h10,13H,4-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyIAERJZOKVANUKI-UHFFFAOYSA-N
XLogP1.52
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.52
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'}

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Related Compounds

1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780239
ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327320
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-[(2,5-dimethylfuran-3-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111796057
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873
ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795937
ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111799688
ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329854
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111785074) is ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2cc(CC)no2)CC1.
What is the InChIKey of ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is IAERJZOKVANUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-4-12-10-14(24-20-12)11-18-15(17-3)19-13-6-8-21(9-7-13)16(22)23-5-2/h10,13H,4-9,11H2,1-3H3,(H2,17,18,19).
What are the key properties of ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111785074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).