ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C20H31N3O2 — CID 111157386

IUPACethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H31N3O2/c1-5-21-20(22-14-18-8-7-15(3)13-16(18)4)23-11-9-17(10-12-23)19(24)25-6-2/h7-8,13,17H,5-6,9-12,14H2,1-4H3,(H,21,22)
InChIKeyHBJVSPCHTITHTI-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.04
Rot. Bonds5

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

ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157386) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157386
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nameethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H31N3O2/c1-5-21-20(22-14-18-8-7-15(3)13-16(18)4)23-11-9-17(10-12-23)19(24)25-6-2/h7-8,13,17H,5-6,9-12,14H2,1-4H3,(H,21,22)
InChIKeyHBJVSPCHTITHTI-UHFFFAOYSA-N
XLogP3.04
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[2-(2,4-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255311
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155264
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156271
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156538
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111157386) is ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccc(C)cc1C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is HBJVSPCHTITHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-21-20(22-14-18-8-7-15(3)13-16(18)4)23-11-9-17(10-12-23)19(24)25-6-2/h7-8,13,17H,5-6,9-12,14H2,1-4H3,(H,21,22).
What are the key properties of ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).