benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride

C22H34Cl2N2O — CID 20977790

IUPACbenzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride
SMILESCCCN1CCN(O)CC1C(C)C.Cl.Cl.c1cc2cc-2c1.c1ccccc1
InChIInChI=1S/C10H22N2O.C6H4.C6H6.2ClH/c1-4-5-11-6-7-12(13)8-10(11)9(2)3;1-2-5-4-6(5)3-1;1-2-4-6-5-3-1;;/h9-10,13H,4-8H2,1-3H3;1-4H;1-6H;2*1H
InChIKeyWZGXMPBQPYSWGK-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.62
Rot. Bonds3

About benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride

benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride (PubChem CID 20977790) has the molecular formula C22H34Cl2N2O and a molecular weight of 413.43 g/mol. Its IUPAC name is benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride.

Molecular Properties

Compound Namebenzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride
PubChem CID20977790
Molecular FormulaC22H34Cl2N2O
Molecular Weight413.43 g/mol
Exact Mass412.20
IUPAC Namebenzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride
SMILESCCCN1CCN(O)CC1C(C)C.Cl.Cl.c1cc2cc-2c1.c1ccccc1
InChIInChI=1S/C10H22N2O.C6H4.C6H6.2ClH/c1-4-5-11-6-7-12(13)8-10(11)9(2)3;1-2-5-4-6(5)3-1;1-2-4-6-5-3-1;;/h9-10,13H,4-8H2,1-3H3;1-4H;1-6H;2*1H
InChIKeyWZGXMPBQPYSWGK-UHFFFAOYSA-N
XLogP5.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride?
The IUPAC name of benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride (CID 20977790) is benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride.
What is the SMILES notation for benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride?
The canonical SMILES for benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride is CCCN1CCN(O)CC1C(C)C.Cl.Cl.c1cc2cc-2c1.c1ccccc1.
What is the InChIKey of benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride?
The InChIKey is WZGXMPBQPYSWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O.C6H4.C6H6.2ClH/c1-4-5-11-6-7-12(13)8-10(11)9(2)3;1-2-5-4-6(5)3-1;1-2-4-6-5-3-1;;/h9-10,13H,4-8H2,1-3H3;1-4H;1-6H;2*1H.
What are the key properties of benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride?
benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride has a molecular weight of 413.43 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-2-propan-2-yl-1-propylpiperazine;dihydrochloride is sourced from PubChem (CID 20977790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).