3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one

C24H27NO4 — CID 31829860

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C24H27NO4/c1-16-3-6-20(17(2)13-16)24(27)19-9-11-25(12-10-19)23(26)8-5-18-4-7-21-22(14-18)29-15-28-21/h3-4,6-7,13-14,19H,5,8-12,15H2,1-2H3
InChIKeyDLBGDBFCESNQIS-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.09
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 31829860) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
PubChem CID31829860
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C24H27NO4/c1-16-3-6-20(17(2)13-16)24(27)19-9-11-25(12-10-19)23(26)8-5-18-4-7-21-22(14-18)29-15-28-21/h3-4,6-7,13-14,19H,5,8-12,15H2,1-2H3
InChIKeyDLBGDBFCESNQIS-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-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

Related Compounds

1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
CID 55956130
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 82121250
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946410
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 31828706
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one (CID 31829860) is 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one is Cc1ccc(C(=O)C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is DLBGDBFCESNQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16-3-6-20(17(2)13-16)24(27)19-9-11-25(12-10-19)23(26)8-5-18-4-7-21-22(14-18)29-15-28-21/h3-4,6-7,13-14,19H,5,8-12,15H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 393.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 31829860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).