methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C20H31N3O5 — CID 111255283

IUPACmethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O5/c1-6-21-20(23-9-7-14(8-10-23)19(24)28-5)22-13-16-17(26-3)11-15(25-2)12-18(16)27-4/h11-12,14H,6-10,13H2,1-5H3,(H,21,22)
InChIKeyWRVMJLCPJJOCMU-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.06
Rot. Bonds7

About methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255283) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111255283
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H31N3O5/c1-6-21-20(23-9-7-14(8-10-23)19(24)28-5)22-13-16-17(26-3)11-15(25-2)12-18(16)27-4/h11-12,14H,6-10,13H2,1-5H3,(H,21,22)
InChIKeyWRVMJLCPJJOCMU-UHFFFAOYSA-N
XLogP2.06
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.06
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-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994851
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
methyl 1-[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254580
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111255283) is methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is WRVMJLCPJJOCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-6-21-20(23-9-7-14(8-10-23)19(24)28-5)22-13-16-17(26-3)11-15(25-2)12-18(16)27-4/h11-12,14H,6-10,13H2,1-5H3,(H,21,22).
What are the key properties of methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).