ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate

C21H33N3O4 — CID 110994047

IUPACethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H33N3O4/c1-5-22-21(24-13-7-8-17(15-24)20(25)28-6-2)23-12-11-16-9-10-18(26-3)19(14-16)27-4/h9-10,14,17H,5-8,11-13,15H2,1-4H3,(H,22,23)
InChIKeyMCRIPFHLFMZJPF-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.49
Rot. Bonds8

About ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994047) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994047
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H33N3O4/c1-5-22-21(24-13-7-8-17(15-24)20(25)28-6-2)23-12-11-16-9-10-18(26-3)19(14-16)27-4/h9-10,14,17H,5-8,11-13,15H2,1-4H3,(H,22,23)
InChIKeyMCRIPFHLFMZJPF-UHFFFAOYSA-N
XLogP2.49
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
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

ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993081
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994851
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908
ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995048
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate (CID 110994047) is ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is MCRIPFHLFMZJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-22-21(24-13-7-8-17(15-24)20(25)28-6-2)23-12-11-16-9-10-18(26-3)19(14-16)27-4/h9-10,14,17H,5-8,11-13,15H2,1-4H3,(H,22,23).
What are the key properties of ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).