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

C22H21Cl2NO4 — CID 55956130

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21Cl2NO4/c23-17-4-3-16(12-18(17)24)22(27)15-7-9-25(10-8-15)21(26)6-2-14-1-5-19-20(11-14)29-13-28-19/h1,3-5,11-12,15H,2,6-10,13H2
InChIKeyCFLWLCTVMQANSJ-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.78
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 55956130) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
PubChem CID55956130
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21Cl2NO4/c23-17-4-3-16(12-18(17)24)22(27)15-7-9-25(10-8-15)21(26)6-2-14-1-5-19-20(11-14)29-13-28-19/h1,3-5,11-12,15H,2,6-10,13H2
InChIKeyCFLWLCTVMQANSJ-UHFFFAOYSA-N
XLogP4.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)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-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
CID 31829860
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-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
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-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
5-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520872
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one (CID 55956130) is 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is CFLWLCTVMQANSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c23-17-4-3-16(12-18(17)24)22(27)15-7-9-25(10-8-15)21(26)6-2-14-1-5-19-20(11-14)29-13-28-19/h1,3-5,11-12,15H,2,6-10,13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 434.32 g/mol, XLogP of 4.78, 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-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).