1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one

C21H23N3O5 — CID 2944202

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O5/c1-15(17-3-5-18(6-4-17)24(26)27)21(25)23-10-8-22(9-11-23)13-16-2-7-19-20(12-16)29-14-28-19/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyBIFWVGRHMXQOFP-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.77
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one (PubChem CID 2944202) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one
PubChem CID2944202
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O5/c1-15(17-3-5-18(6-4-17)24(26)27)21(25)23-10-8-22(9-11-23)13-16-2-7-19-20(12-16)29-14-28-19/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyBIFWVGRHMXQOFP-UHFFFAOYSA-N
XLogP2.77
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.77
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 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one (CID 2944202) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one is CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one?
The InChIKey is BIFWVGRHMXQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-15(17-3-5-18(6-4-17)24(26)27)21(25)23-10-8-22(9-11-23)13-16-2-7-19-20(12-16)29-14-28-19/h2-7,12,15H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one has a molecular weight of 397.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 2944202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).