2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride

C24H31ClN2O3 — CID 23727110

IUPAC2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1ccc2c(c1)C(=O)C(N1CCN(CCOc3ccc(C)c(C)c3)CC1)C2.Cl
InChIInChI=1S/C24H30N2O3.ClH/c1-17-4-6-21(14-18(17)2)29-13-12-25-8-10-26(11-9-25)23-15-19-5-7-20(28-3)16-22(19)24(23)27;/h4-7,14,16,23H,8-13,15H2,1-3H3;1H
InChIKeyOPJBYKVFTOVNLF-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.54
Rot. Bonds6

About 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride

2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 23727110) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
PubChem CID23727110
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1ccc2c(c1)C(=O)C(N1CCN(CCOc3ccc(C)c(C)c3)CC1)C2.Cl
InChIInChI=1S/C24H30N2O3.ClH/c1-17-4-6-21(14-18(17)2)29-13-12-25-8-10-26(11-9-25)23-15-19-5-7-20(28-3)16-22(19)24(23)27;/h4-7,14,16,23H,8-13,15H2,1-3H3;1H
InChIKeyOPJBYKVFTOVNLF-UHFFFAOYSA-N
XLogP3.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride 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 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride (CID 23727110) is 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride is COc1ccc2c(c1)C(=O)C(N1CCN(CCOc3ccc(C)c(C)c3)CC1)C2.Cl.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is OPJBYKVFTOVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.ClH/c1-17-4-6-21(14-18(17)2)29-13-12-25-8-10-26(11-9-25)23-15-19-5-7-20(28-3)16-22(19)24(23)27;/h4-7,14,16,23H,8-13,15H2,1-3H3;1H.
What are the key properties of 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride?
2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenoxy)ethyl]piperazin-1-yl]-6-methoxy-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 23727110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).