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

C22H35N3O5 — CID 110993081

IUPACethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C22H35N3O5/c1-6-23-22(25-14-8-9-17(15-25)21(26)30-7-2)24-13-12-16-10-11-18(27-3)20(29-5)19(16)28-4/h10-11,17H,6-9,12-15H2,1-5H3,(H,23,24)
InChIKeyRCHREJFRXJIOAH-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.50
Rot. Bonds9

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

ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993081) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993081
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C22H35N3O5/c1-6-23-22(25-14-8-9-17(15-25)21(26)30-7-2)24-13-12-16-10-11-18(27-3)20(29-5)19(16)28-4/h10-11,17H,6-9,12-15H2,1-5H3,(H,23,24)
InChIKeyRCHREJFRXJIOAH-UHFFFAOYSA-N
XLogP2.50
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
ethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994851
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156538
N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734960
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515
3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725696

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993081) is ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is RCHREJFRXJIOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-6-23-22(25-14-8-9-17(15-25)21(26)30-7-2)24-13-12-16-10-11-18(27-3)20(29-5)19(16)28-4/h10-11,17H,6-9,12-15H2,1-5H3,(H,23,24).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).