1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid

C25H32N4O6 — CID 90483557

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccccc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H30N4O2.C2H2O4/c28-27(29)23-9-5-4-8-21(23)19-25-14-16-26(17-15-25)22-10-12-24(13-11-22)18-20-6-2-1-3-7-20;3-1(4)2(5)6/h1-9,22H,10-19H2;(H,3,4)(H,5,6)
InChIKeyDONWHLPANXYLAQ-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.53
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid (PubChem CID 90483557) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
PubChem CID90483557
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccccc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H30N4O2.C2H2O4/c28-27(29)23-9-5-4-8-21(23)19-25-14-16-26(17-15-25)22-10-12-24(13-11-22)18-20-6-2-1-3-7-20;3-1(4)2(5)6/h1-9,22H,10-19H2;(H,3,4)(H,5,6)
InChIKeyDONWHLPANXYLAQ-UHFFFAOYSA-N
XLogP2.53
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2-phenylethanone;oxalic acid
CID 17366525
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid (CID 90483557) is 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
The InChIKey is DONWHLPANXYLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.C2H2O4/c28-27(29)23-9-5-4-8-21(23)19-25-14-16-26(17-15-25)22-10-12-24(13-11-22)18-20-6-2-1-3-7-20;3-1(4)2(5)6/h1-9,22H,10-19H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid has a molecular weight of 484.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 90483557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).