3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C20H21N3O5 — CID 41388418

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21N3O5/c24-20(8-2-15-1-7-18-19(13-15)28-14-27-18)22-11-9-21(10-12-22)16-3-5-17(6-4-16)23(25)26/h1,3-7,13H,2,8-12,14H2
InChIKeyZXSKFTBLNABKAL-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.60
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 41388418) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID41388418
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21N3O5/c24-20(8-2-15-1-7-18-19(13-15)28-14-27-18)22-11-9-21(10-12-22)16-3-5-17(6-4-16)23(25)26/h1,3-7,13H,2,8-12,14H2
InChIKeyZXSKFTBLNABKAL-UHFFFAOYSA-N
XLogP2.60
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-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

3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46464755
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)-N-(4-nitrophenyl)propanamide
CID 18121776
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide
CID 157262453
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 41388418) is 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZXSKFTBLNABKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-20(8-2-15-1-7-18-19(13-15)28-14-27-18)22-11-9-21(10-12-22)16-3-5-17(6-4-16)23(25)26/h1,3-7,13H,2,8-12,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 383.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 41388418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).