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

C21H21N3O9 — CID 90483550

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O5.C2H2O4/c23-19(15-2-4-16(5-3-15)22(24)25)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)27-13-26-17;3-1(4)2(5)6/h1-6,11H,7-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyZCTPYGGYMJDZSK-UHFFFAOYSA-N
MW459.41 g/mol
LogP1.44
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid (PubChem CID 90483550) has the molecular formula C21H21N3O9 and a molecular weight of 459.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
PubChem CID90483550
Molecular FormulaC21H21N3O9
Molecular Weight459.41 g/mol
Exact Mass459.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O5.C2H2O4/c23-19(15-2-4-16(5-3-15)22(24)25)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)27-13-26-17;3-1(4)2(5)6/h1-6,11H,7-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyZCTPYGGYMJDZSK-UHFFFAOYSA-N
XLogP1.44
TPSA159.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
CID 19293055
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid (CID 90483550) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The InChIKey is ZCTPYGGYMJDZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5.C2H2O4/c23-19(15-2-4-16(5-3-15)22(24)25)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)27-13-26-17;3-1(4)2(5)6/h1-6,11H,7-10,12-13H2;(H,3,4)(H,5,6).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid has a molecular weight of 459.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid is sourced from PubChem (CID 90483550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).