4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol

C27H38N2O2 — CID 21300799

IUPAC4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C27H38N2O2/c1-3-4-19-31-26-11-9-24(10-12-26)28(2)16-13-27(30)14-17-29(18-15-27)25-20-22-7-5-6-8-23(22)21-25/h5-12,25,30H,3-4,13-21H2,1-2H3
InChIKeyMUIFJJCGFMBXCR-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.69
Rot. Bonds9

About 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol

4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol (PubChem CID 21300799) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol
PubChem CID21300799
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C27H38N2O2/c1-3-4-19-31-26-11-9-24(10-12-26)28(2)16-13-27(30)14-17-29(18-15-27)25-20-22-7-5-6-8-23(22)21-25/h5-12,25,30H,3-4,13-21H2,1-2H3
InChIKeyMUIFJJCGFMBXCR-UHFFFAOYSA-N
XLogP4.69
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol?
The IUPAC name of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol (CID 21300799) is 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol.
What is the SMILES notation for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol?
The canonical SMILES for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol is CCCCOc1ccc(N(C)CCC2(O)CCN(C3Cc4ccccc4C3)CC2)cc1.
What is the InChIKey of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol?
The InChIKey is MUIFJJCGFMBXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-3-4-19-31-26-11-9-24(10-12-26)28(2)16-13-27(30)14-17-29(18-15-27)25-20-22-7-5-6-8-23(22)21-25/h5-12,25,30H,3-4,13-21H2,1-2H3.
What are the key properties of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol?
4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol has a molecular weight of 422.61 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol is sourced from PubChem (CID 21300799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).