1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol

C26H35ClN2O2 — CID 21300767

IUPAC1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol
SMILESCN(CCC1(O)CCN(CCc2ccccc2Cl)CC1)c1ccc(OC2CCC2)cc1
InChIInChI=1S/C26H35ClN2O2/c1-28(22-9-11-24(12-10-22)31-23-6-4-7-23)18-14-26(30)15-19-29(20-16-26)17-13-21-5-2-3-8-25(21)27/h2-3,5,8-12,23,30H,4,6-7,13-20H2,1H3
InChIKeyMGNFDJDYTNYGLB-UHFFFAOYSA-N
MW443.03 g/mol
LogP5.17
Rot. Bonds9

About 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol

1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol (PubChem CID 21300767) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol
PubChem CID21300767
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol
SMILESCN(CCC1(O)CCN(CCc2ccccc2Cl)CC1)c1ccc(OC2CCC2)cc1
InChIInChI=1S/C26H35ClN2O2/c1-28(22-9-11-24(12-10-22)31-23-6-4-7-23)18-14-26(30)15-19-29(20-16-26)17-13-21-5-2-3-8-25(21)27/h2-3,5,8-12,23,30H,4,6-7,13-20H2,1H3
InChIKeyMGNFDJDYTNYGLB-UHFFFAOYSA-N
XLogP5.17
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol (CID 21300767) is 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol is CN(CCC1(O)CCN(CCc2ccccc2Cl)CC1)c1ccc(OC2CCC2)cc1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol?
The InChIKey is MGNFDJDYTNYGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-28(22-9-11-24(12-10-22)31-23-6-4-7-23)18-14-26(30)15-19-29(20-16-26)17-13-21-5-2-3-8-25(21)27/h2-3,5,8-12,23,30H,4,6-7,13-20H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol?
1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol has a molecular weight of 443.03 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-4-[2-(4-cyclobutyloxy-N-methylanilino)ethyl]piperidin-4-ol is sourced from PubChem (CID 21300767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).