1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol

C26H38N2O2 — CID 18002884

IUPAC1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
SMILESCc1cccc(CCN2CCC(O)(CCN(C)c3ccc(OC(C)C)cc3)CC2)c1
InChIInChI=1S/C26H38N2O2/c1-21(2)30-25-10-8-24(9-11-25)27(4)17-13-26(29)14-18-28(19-15-26)16-12-23-7-5-6-22(3)20-23/h5-11,20-21,29H,12-19H2,1-4H3
InChIKeyHTHBUHFMSYNGEO-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.68
Rot. Bonds9

About 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol

1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (PubChem CID 18002884) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
PubChem CID18002884
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
SMILESCc1cccc(CCN2CCC(O)(CCN(C)c3ccc(OC(C)C)cc3)CC2)c1
InChIInChI=1S/C26H38N2O2/c1-21(2)30-25-10-8-24(9-11-25)27(4)17-13-26(29)14-18-28(19-15-26)16-12-23-7-5-6-22(3)20-23/h5-11,20-21,29H,12-19H2,1-4H3
InChIKeyHTHBUHFMSYNGEO-UHFFFAOYSA-N
XLogP4.68
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.68
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-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (CID 18002884) is 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is Cc1cccc(CCN2CCC(O)(CCN(C)c3ccc(OC(C)C)cc3)CC2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The InChIKey is HTHBUHFMSYNGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-21(2)30-25-10-8-24(9-11-25)27(4)17-13-26(29)14-18-28(19-15-26)16-12-23-7-5-6-22(3)20-23/h5-11,20-21,29H,12-19H2,1-4H3.
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol has a molecular weight of 410.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is sourced from PubChem (CID 18002884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).