ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H29N3O5 — CID 111157724

IUPACethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCc2ccc(OC)c(C(=O)OC)c2)CC1
InChIInChI=1S/C20H29N3O5/c1-5-28-18(24)15-8-10-23(11-9-15)20(21-2)22-13-14-6-7-17(26-3)16(12-14)19(25)27-4/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,22)
InChIKeyDALFMXPMZLXBNC-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.83
Rot. Bonds6

About ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157724) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157724
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCc2ccc(OC)c(C(=O)OC)c2)CC1
InChIInChI=1S/C20H29N3O5/c1-5-28-18(24)15-8-10-23(11-9-15)20(21-2)22-13-14-6-7-17(26-3)16(12-14)19(25)27-4/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,22)
InChIKeyDALFMXPMZLXBNC-UHFFFAOYSA-N
XLogP1.83
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.83
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-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993861
ethyl 1-[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156455
ethyl 1-[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155540
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
ethyl 1-(5-ethyl-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761989
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157724) is ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C)NCc2ccc(OC)c(C(=O)OC)c2)CC1.
What is the InChIKey of ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is DALFMXPMZLXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-28-18(24)15-8-10-23(11-9-15)20(21-2)22-13-14-6-7-17(26-3)16(12-14)19(25)27-4/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,22).
What are the key properties of ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).