3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

C23H27NO4 — CID 46943399

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C23H27NO4/c1-15-5-7-18(20(25)10-15)19(12-23(26)24-9-3-4-16(2)13-24)17-6-8-21-22(11-17)28-14-27-21/h5-8,10-11,16,19,25H,3-4,9,12-14H2,1-2H3
InChIKeyULEJOSOIHSGHCJ-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.21
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 46943399) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID46943399
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C23H27NO4/c1-15-5-7-18(20(25)10-15)19(12-23(26)24-9-3-4-16(2)13-24)17-6-8-21-22(11-17)28-14-27-21/h5-8,10-11,16,19,25H,3-4,9,12-14H2,1-2H3
InChIKeyULEJOSOIHSGHCJ-UHFFFAOYSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one 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 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (CID 46943399) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one is Cc1ccc(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is ULEJOSOIHSGHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-5-7-18(20(25)10-15)19(12-23(26)24-9-3-4-16(2)13-24)17-6-8-21-22(11-17)28-14-27-21/h5-8,10-11,16,19,25H,3-4,9,12-14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 381.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46943399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).