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

C25H41N3O — CID 45206280

IUPAC2-[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)CC1CCO
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
InChIKeyADYJNYLZXCLFKC-UHFFFAOYSA-N
MW399.62 g/mol
LogP3.56
Rot. Bonds7

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

2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (PubChem CID 45206280) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
PubChem CID45206280
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name2-[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)CC1CCO
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
InChIKeyADYJNYLZXCLFKC-UHFFFAOYSA-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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Related Compounds

2-{1-Methyl-4-[1-(4-methylphenyl)-4-piperidinyl]-2-piperazinyl}ethanol
CID 23723426
2-{1-Cyclohexyl-4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
CID 16188727
2-[4-[1-(4-Fluoro-2-methylphenyl)-4-piperidinyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol
CID 16190219
2-{1-Cyclohexyl-4-[1-(4-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
CID 16191073
2-{4-[1-(4-Fluoro-2-methylphenyl)piperidin-4-yl]-1-isopropylpiperazin-2-yl}ethanol
CID 16191703
2-[1-(3-Methylbutyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 16191932
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl}methanol
CID 70788709
2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-isopropyl-2-piperazinyl}ethanol
CID 45232102
[4-[(4-Methylpiperazin-1-yl)methyl]-1-[(3-morpholin-4-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 156605795
2-[4-(1-Phenyl-4-piperidinyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol
CID 45248014
2-[(2S)-4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 29256265
2-[(2R)-4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 51892490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (CID 45206280) is 2-[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-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[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)CC1CCO.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The InChIKey is ADYJNYLZXCLFKC-UHFFFAOYSA-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.
What are the key properties of 2-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
2-[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-[4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45206280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).