2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride

C17H26Cl2N2O2 — CID 82020778

IUPAC2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride
SMILESCc1ccc2c(c1)C(=O)CC(C)(CCN1CCNCC1)O2.Cl.Cl
InChIInChI=1S/C17H24N2O2.2ClH/c1-13-3-4-16-14(11-13)15(20)12-17(2,21-16)5-8-19-9-6-18-7-10-19;;/h3-4,11,18H,5-10,12H2,1-2H3;2*1H
InChIKeyHKVLACQZHOVYAZ-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.86
Rot. Bonds3

About 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride

2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride (PubChem CID 82020778) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride
PubChem CID82020778
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Name2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride
SMILESCc1ccc2c(c1)C(=O)CC(C)(CCN1CCNCC1)O2.Cl.Cl
InChIInChI=1S/C17H24N2O2.2ClH/c1-13-3-4-16-14(11-13)15(20)12-17(2,21-16)5-8-19-9-6-18-7-10-19;;/h3-4,11,18H,5-10,12H2,1-2H3;2*1H
InChIKeyHKVLACQZHOVYAZ-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride?
The IUPAC name of 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride (CID 82020778) is 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride.
What is the SMILES notation for 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride?
The canonical SMILES for 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride is Cc1ccc2c(c1)C(=O)CC(C)(CCN1CCNCC1)O2.Cl.Cl.
What is the InChIKey of 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride?
The InChIKey is HKVLACQZHOVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.2ClH/c1-13-3-4-16-14(11-13)15(20)12-17(2,21-16)5-8-19-9-6-18-7-10-19;;/h3-4,11,18H,5-10,12H2,1-2H3;2*1H.
What are the key properties of 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride?
2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride has a molecular weight of 361.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride is sourced from PubChem (CID 82020778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).