2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride

C25H32ClNO3 — CID 14553354

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19;/h3-7,15-16,18,20H,8-14,17H2,1-2H3;1H
InChIKeyWGOKOSMDAWSPBT-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.17
Rot. Bonds7

About 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride

2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553354) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553354
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19;/h3-7,15-16,18,20H,8-14,17H2,1-2H3;1H
InChIKeyWGOKOSMDAWSPBT-UHFFFAOYSA-N
XLogP5.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-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-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (CID 14553354) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2.Cl.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is WGOKOSMDAWSPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19;/h3-7,15-16,18,20H,8-14,17H2,1-2H3;1H.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).