1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride

C19H30Cl2N2O — CID 3051302

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride
SMILESCN1CCN(CC(O)c2c3c(cc4c2CCC4)CCC3)CC1.Cl.Cl
InChIInChI=1S/C19H28N2O.2ClH/c1-20-8-10-21(11-9-20)13-18(22)19-16-6-2-4-14(16)12-15-5-3-7-17(15)19;;/h12,18,22H,2-11,13H2,1H3;2*1H
InChIKeyMEECBXSSVJIHJY-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.79
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride (PubChem CID 3051302) has the molecular formula C19H30Cl2N2O and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride
PubChem CID3051302
Molecular FormulaC19H30Cl2N2O
Molecular Weight373.37 g/mol
Exact Mass372.17
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride
SMILESCN1CCN(CC(O)c2c3c(cc4c2CCC4)CCC3)CC1.Cl.Cl
InChIInChI=1S/C19H28N2O.2ClH/c1-20-8-10-21(11-9-20)13-18(22)19-16-6-2-4-14(16)12-15-5-3-7-17(15)19;;/h12,18,22H,2-11,13H2,1H3;2*1H
InChIKeyMEECBXSSVJIHJY-UHFFFAOYSA-N
XLogP2.79
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride (CID 3051302) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride is CN1CCN(CC(O)c2c3c(cc4c2CCC4)CCC3)CC1.Cl.Cl.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride?
The InChIKey is MEECBXSSVJIHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.2ClH/c1-20-8-10-21(11-9-20)13-18(22)19-16-6-2-4-14(16)12-15-5-3-7-17(15)19;;/h12,18,22H,2-11,13H2,1H3;2*1H.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride has a molecular weight of 373.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanol;dihydrochloride is sourced from PubChem (CID 3051302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).