1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

C21H23N3O7 — CID 17366525

IUPAC1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21N3O3.C2H2O4/c23-19(14-16-6-2-1-3-7-16)21-12-10-20(11-13-21)15-17-8-4-5-9-18(17)22(24)25;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyMTYXSVUCAZMEMA-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.64
Rot. Bonds5

About 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 17366525) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID17366525
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21N3O3.C2H2O4/c23-19(14-16-6-2-1-3-7-16)21-12-10-20(11-13-21)15-17-8-4-5-9-18(17)22(24)25;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyMTYXSVUCAZMEMA-UHFFFAOYSA-N
XLogP1.64
TPSA141.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
CID 1364849
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 169448150
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 17366525) is 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is O=C(Cc1ccccc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is MTYXSVUCAZMEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2H2O4/c23-19(14-16-6-2-1-3-7-16)21-12-10-20(11-13-21)15-17-8-4-5-9-18(17)22(24)25;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 429.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 17366525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).