ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate

C23H37N3O3 — CID 51001306

IUPACethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(c2ccccc2)N2CCN(CCOC)CC2)CC1
InChIInChI=1S/C23H37N3O3/c1-3-29-23(27)21-9-11-25(12-10-21)19-22(20-7-5-4-6-8-20)26-15-13-24(14-16-26)17-18-28-2/h4-8,21-22H,3,9-19H2,1-2H3
InChIKeyMJJQJIIBNYYEDT-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.27
Rot. Bonds9

About ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate (PubChem CID 51001306) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate
PubChem CID51001306
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nameethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(c2ccccc2)N2CCN(CCOC)CC2)CC1
InChIInChI=1S/C23H37N3O3/c1-3-29-23(27)21-9-11-25(12-10-21)19-22(20-7-5-4-6-8-20)26-15-13-24(14-16-26)17-18-28-2/h4-8,21-22H,3,9-19H2,1-2H3
InChIKeyMJJQJIIBNYYEDT-UHFFFAOYSA-N
XLogP2.27
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate (CID 51001306) is ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(c2ccccc2)N2CCN(CCOC)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate?
The InChIKey is MJJQJIIBNYYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-3-29-23(27)21-9-11-25(12-10-21)19-22(20-7-5-4-6-8-20)26-15-13-24(14-16-26)17-18-28-2/h4-8,21-22H,3,9-19H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylethyl]piperidine-4-carboxylate is sourced from PubChem (CID 51001306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).