ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O5 — CID 111080389

IUPACethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C20H32N4O5/c1-5-29-20(25)24-12-9-15(10-13-24)23-19(21)22-11-8-14-6-7-16(26-2)18(28-4)17(14)27-3/h6-7,15H,5,8-13H2,1-4H3,(H3,21,22,23)
InChIKeyJQMQABGENIGSNM-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.78
Rot. Bonds8

About ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111080389) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111080389
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Nameethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C20H32N4O5/c1-5-29-20(25)24-12-9-15(10-13-24)23-19(21)22-11-8-14-6-7-16(26-2)18(28-4)17(14)27-3/h6-7,15H,5,8-13H2,1-4H3,(H3,21,22,23)
InChIKeyJQMQABGENIGSNM-UHFFFAOYSA-N
XLogP1.78
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111805151
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327527
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111822029
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111080389) is ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JQMQABGENIGSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-5-29-20(25)24-12-9-15(10-13-24)23-19(21)22-11-8-14-6-7-16(26-2)18(28-4)17(14)27-3/h6-7,15H,5,8-13H2,1-4H3,(H3,21,22,23).
What are the key properties of ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111080389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).