3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride

C29H42Cl2N2O — CID 69414680

IUPAC3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride
SMILESCC(C)(C)c1cc(C(=O)CCN2CCN(Cc3ccccc3)CC2)c2c(c1)C(C)(C)CC2.Cl.Cl
InChIInChI=1S/C29H40N2O.2ClH/c1-28(2,3)23-19-25(24-11-13-29(4,5)26(24)20-23)27(32)12-14-30-15-17-31(18-16-30)21-22-9-7-6-8-10-22;;/h6-10,19-20H,11-18,21H2,1-5H3;2*1H
InChIKeyBFRBGSSTHHRRGJ-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.44
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride

3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride (PubChem CID 69414680) has the molecular formula C29H42Cl2N2O and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride
PubChem CID69414680
Molecular FormulaC29H42Cl2N2O
Molecular Weight505.57 g/mol
Exact Mass504.27
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride
SMILESCC(C)(C)c1cc(C(=O)CCN2CCN(Cc3ccccc3)CC2)c2c(c1)C(C)(C)CC2.Cl.Cl
InChIInChI=1S/C29H40N2O.2ClH/c1-28(2,3)23-19-25(24-11-13-29(4,5)26(24)20-23)27(32)12-14-30-15-17-31(18-16-30)21-22-9-7-6-8-10-22;;/h6-10,19-20H,11-18,21H2,1-5H3;2*1H
InChIKeyBFRBGSSTHHRRGJ-UHFFFAOYSA-N
XLogP6.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
1-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 10112652
3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
CID 10298554
3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one
CID 155543148
3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride
CID 10298423
[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate
CID 22301970
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride (CID 69414680) is 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride is CC(C)(C)c1cc(C(=O)CCN2CCN(Cc3ccccc3)CC2)c2c(c1)C(C)(C)CC2.Cl.Cl.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride?
The InChIKey is BFRBGSSTHHRRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O.2ClH/c1-28(2,3)23-19-25(24-11-13-29(4,5)26(24)20-23)27(32)12-14-30-15-17-31(18-16-30)21-22-9-7-6-8-10-22;;/h6-10,19-20H,11-18,21H2,1-5H3;2*1H.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride?
3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride has a molecular weight of 505.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 69414680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).