ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H38N4O2 — CID 111157789

IUPACethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCN(C)C2CCCCC2)CC1
InChIInChI=1S/C20H38N4O2/c1-4-26-19(25)17-11-15-24(16-12-17)20(21-2)22-13-8-14-23(3)18-9-6-5-7-10-18/h17-18H,4-16H2,1-3H3,(H,21,22)
InChIKeyFJNKZWTUARTVEI-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.49
Rot. Bonds7

About ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157789) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157789
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Nameethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCN(C)C2CCCCC2)CC1
InChIInChI=1S/C20H38N4O2/c1-4-26-19(25)17-11-15-24(16-12-17)20(21-2)22-13-8-14-23(3)18-9-6-5-7-10-18/h17-18H,4-16H2,1-3H3,(H,21,22)
InChIKeyFJNKZWTUARTVEI-UHFFFAOYSA-N
XLogP2.49
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157789) is ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCCN(C)C2CCCCC2)CC1.
What is the InChIKey of ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is FJNKZWTUARTVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-4-26-19(25)17-11-15-24(16-12-17)20(21-2)22-13-8-14-23(3)18-9-6-5-7-10-18/h17-18H,4-16H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).