ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C21H33N3O5 — CID 111979793

IUPACethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H33N3O5/c1-5-22-21(24-9-7-15(8-10-24)20(26)29-6-2)23-14-19(25)16-11-17(27-3)13-18(12-16)28-4/h11-13,15,19,25H,5-10,14H2,1-4H3,(H,22,23)
InChIKeyJGCAPTGQWMTGGN-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.98
Rot. Bonds8

About ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111979793) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111979793
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nameethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H33N3O5/c1-5-22-21(24-9-7-15(8-10-24)20(26)29-6-2)23-14-19(25)16-11-17(27-3)13-18(12-16)28-4/h11-13,15,19,25H,5-10,14H2,1-4H3,(H,22,23)
InChIKeyJGCAPTGQWMTGGN-UHFFFAOYSA-N
XLogP1.98
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.98
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

methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994437
N-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
ethyl 1-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111501975
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111981339
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443396
tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993333
ethyl 1-[N-ethyl-N'-(3-methyl-2-phenylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157118
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994435
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111979793) is ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is JGCAPTGQWMTGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-5-22-21(24-9-7-15(8-10-24)20(26)29-6-2)23-14-19(25)16-11-17(27-3)13-18(12-16)28-4/h11-13,15,19,25H,5-10,14H2,1-4H3,(H,22,23).
What are the key properties of ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111979793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).