ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H36N4O4 — CID 111775236

IUPACethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCOCC1CCOC1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H36N4O4/c1-3-20-18(21-9-5-12-25-14-16-8-13-26-15-16)22-17-6-10-23(11-7-17)19(24)27-4-2/h16-17H,3-15H2,1-2H3,(H2,20,21,22)
InChIKeyGNYNSLZCEPEVHO-UHFFFAOYSA-N
MW384.52 g/mol
LogP1.61
Rot. Bonds9

About ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111775236) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111775236
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nameethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCOCC1CCOC1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H36N4O4/c1-3-20-18(21-9-5-12-25-14-16-8-13-26-15-16)22-17-6-10-23(11-7-17)19(24)27-4-2/h16-17H,3-15H2,1-2H3,(H2,20,21,22)
InChIKeyGNYNSLZCEPEVHO-UHFFFAOYSA-N
XLogP1.61
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-cyclopropyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642186
1-cyclopentyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111771216
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111646797
tert-butyl 3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467251
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109390712
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111645913
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111775236) is ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCOCC1CCOC1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GNYNSLZCEPEVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-3-20-18(21-9-5-12-25-14-16-8-13-26-15-16)22-17-6-10-23(11-7-17)19(24)27-4-2/h16-17H,3-15H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 1.61, 9 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-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111775236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).