ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H31ClN4O3 — CID 111516211

IUPACethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Oc1cccc(Cl)c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H31ClN4O3/c1-4-22-19(23-14-15(3)28-18-8-6-7-16(21)13-18)24-17-9-11-25(12-10-17)20(26)27-5-2/h6-8,13,15,17H,4-5,9-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyZQMWGWNYBCUZBI-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.28
Rot. Bonds7

About ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111516211) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111516211
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC Nameethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Oc1cccc(Cl)c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H31ClN4O3/c1-4-22-19(23-14-15(3)28-18-8-6-7-16(21)13-18)24-17-9-11-25(12-10-17)20(26)27-5-2/h6-8,13,15,17H,4-5,9-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyZQMWGWNYBCUZBI-UHFFFAOYSA-N
XLogP3.28
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.28
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

ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111511958
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329148
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111516211) is ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(C)Oc1cccc(Cl)c1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZQMWGWNYBCUZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-4-22-19(23-14-15(3)28-18-8-6-7-16(21)13-18)24-17-9-11-25(12-10-17)20(26)27-5-2/h6-8,13,15,17H,4-5,9-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 410.95 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111516211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).