ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate

C22H34N4O3 — CID 111156197

IUPACethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2ccccc2)N2CCOCC2)CC1
InChIInChI=1S/C22H34N4O3/c1-3-29-21(27)19-9-11-26(12-10-19)22(23-2)24-17-20(18-7-5-4-6-8-18)25-13-15-28-16-14-25/h4-8,19-20H,3,9-17H2,1-2H3,(H,23,24)
InChIKeyAGLJYRIEWWRVIZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.91
Rot. Bonds6

About ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156197) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156197
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nameethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2ccccc2)N2CCOCC2)CC1
InChIInChI=1S/C22H34N4O3/c1-3-29-21(27)19-9-11-26(12-10-19)22(23-2)24-17-20(18-7-5-4-6-8-18)25-13-15-28-16-14-25/h4-8,19-20H,3,9-17H2,1-2H3,(H,23,24)
InChIKeyAGLJYRIEWWRVIZ-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.91
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

ethyl 1-[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155235
methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254047
ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156514
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722762
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442178
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447431
4-ethoxy-N'-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)piperidine-1-carboximidamide
CID 111958495
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253175
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111499258

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111156197) is ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(c2ccccc2)N2CCOCC2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is AGLJYRIEWWRVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-29-21(27)19-9-11-26(12-10-19)22(23-2)24-17-20(18-7-5-4-6-8-18)25-13-15-28-16-14-25/h4-8,19-20H,3,9-17H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).