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

C24H38N4O4 — CID 111155888

IUPACethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCCN1CCOCC1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H38N4O4/c1-3-25-24(28-11-9-20(10-12-28)23(29)31-4-2)26-19-21-7-5-6-8-22(21)32-18-15-27-13-16-30-17-14-27/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,26)
InChIKeyFSGJNPOXLKMZBP-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.14
Rot. Bonds9

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

ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155888) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155888
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Nameethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCCN1CCOCC1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H38N4O4/c1-3-25-24(28-11-9-20(10-12-28)23(29)31-4-2)26-19-21-7-5-6-8-22(21)32-18-15-27-13-16-30-17-14-27/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,26)
InChIKeyFSGJNPOXLKMZBP-UHFFFAOYSA-N
XLogP2.14
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.14
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-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156948
ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157885
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742121
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
1,3-diethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918578
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine
CID 111228035
methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252316
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417236
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946008

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155888) is ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is FSGJNPOXLKMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-3-25-24(28-11-9-20(10-12-28)23(29)31-4-2)26-19-21-7-5-6-8-22(21)32-18-15-27-13-16-30-17-14-27/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,26).
What are the key properties of ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).