2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol

C25H41N3O — CID 29257681

IUPAC2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@@H]1CCO
InChIInChI=1S/C25H41N3O/c1-20(2)8-12-27-15-16-28(19-25(27)11-17-29)23-9-13-26(14-10-23)24-7-6-21-4-3-5-22(21)18-24/h6-7,18,20,23,25,29H,3-5,8-17,19H2,1-2H3/t25-/m0/s1
InChIKeyADYJNYLZXCLFKC-VWLOTQADSA-N
MW399.62 g/mol
LogP3.56
Rot. Bonds7

About 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol

2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (PubChem CID 29257681) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
PubChem CID29257681
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@@H]1CCO
InChIInChI=1S/C25H41N3O/c1-20(2)8-12-27-15-16-28(19-25(27)11-17-29)23-9-13-26(14-10-23)24-7-6-21-4-3-5-22(21)18-24/h6-7,18,20,23,25,29H,3-5,8-17,19H2,1-2H3/t25-/m0/s1
InChIKeyADYJNYLZXCLFKC-VWLOTQADSA-N
XLogP3.56
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (CID 29257681) is 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is CC(C)CCN1CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The InChIKey is ADYJNYLZXCLFKC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H41N3O/c1-20(2)8-12-27-15-16-28(19-25(27)11-17-29)23-9-13-26(14-10-23)24-7-6-21-4-3-5-22(21)18-24/h6-7,18,20,23,25,29H,3-5,8-17,19H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol has a molecular weight of 399.62 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 29257681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).