4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid

C19H19N3O6 — CID 3723864

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c23-19(24)14-2-3-15(16(10-14)22(25)26)21-7-5-20(6-8-21)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2,(H,23,24)
InChIKeyMWJUAFLPWJRUKI-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.34
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid (PubChem CID 3723864) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid
PubChem CID3723864
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c23-19(24)14-2-3-15(16(10-14)22(25)26)21-7-5-20(6-8-21)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2,(H,23,24)
InChIKeyMWJUAFLPWJRUKI-UHFFFAOYSA-N
XLogP2.34
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-Benzodioxol-5-YL)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 4403716
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde
CID 4903137
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3-nitrobenzoyl)piperazine
CID 1222015
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 1345060
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3,5-dinitrobenzoyl)piperazine
CID 3923254
N-(1,3-benzodioxol-5-yl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 3558421
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 4012930
4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
CID 4779511
N-(1,3-benzodioxol-5-yl)-4-(4-methyl-1-piperidinyl)-3-nitrobenzamide
CID 5042313
7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxo-quinoline-3-carboxylic acid
CID 25198808
7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-4-oxo-quinoline-3-carboxylic acid
CID 25198950
1-{4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]phenyl}ethanone
CID 40514404

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid (CID 3723864) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid is O=C(O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid?
The InChIKey is MWJUAFLPWJRUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c23-19(24)14-2-3-15(16(10-14)22(25)26)21-7-5-20(6-8-21)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2,(H,23,24).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid has a molecular weight of 385.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 3723864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).