[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C20H21N3O5 — CID 1345060

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-14-2-4-16(11-17(14)23(25)26)20(24)22-8-6-21(7-9-22)12-15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyISWVUYGWTNZQPZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.59
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 1345060) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID1345060
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-14-2-4-16(11-17(14)23(25)26)20(24)22-8-6-21(7-9-22)12-15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyISWVUYGWTNZQPZ-UHFFFAOYSA-N
XLogP2.59
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 1345060) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is ISWVUYGWTNZQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-14-2-4-16(11-17(14)23(25)26)20(24)22-8-6-21(7-9-22)12-15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 383.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 1345060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).