ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C20H27N5O2 — CID 110995019

IUPACethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccccc2-n2ccnc2)C1
InChIInChI=1S/C20H27N5O2/c1-3-27-19(26)17-8-6-11-24(14-17)20(21-2)23-13-16-7-4-5-9-18(16)25-12-10-22-15-25/h4-5,7,9-10,12,15,17H,3,6,8,11,13-14H2,1-2H3,(H,21,23)
InChIKeyFSKXAWUSDFUALY-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.22
Rot. Bonds5

About ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110995019) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110995019
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccccc2-n2ccnc2)C1
InChIInChI=1S/C20H27N5O2/c1-3-27-19(26)17-8-6-11-24(14-17)20(21-2)23-13-16-7-4-5-9-18(16)25-12-10-22-15-25/h4-5,7,9-10,12,15,17H,3,6,8,11,13-14H2,1-2H3,(H,21,23)
InChIKeyFSKXAWUSDFUALY-UHFFFAOYSA-N
XLogP2.22
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2-imidazol-1-ylphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144335
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
ethyl 1-[N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993282
ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993777
ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993334
ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994517
ethyl 1-[N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993236
tert-butyl N-[1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729782
ethyl 1-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994600

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110995019) is ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccccc2-n2ccnc2)C1.
What is the InChIKey of ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is FSKXAWUSDFUALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-27-19(26)17-8-6-11-24(14-17)20(21-2)23-13-16-7-4-5-9-18(16)25-12-10-22-15-25/h4-5,7,9-10,12,15,17H,3,6,8,11,13-14H2,1-2H3,(H,21,23).
What are the key properties of ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110995019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).