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

C17H25N3O6 — CID 2900173

IUPAC1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23N3O2.C2H2O4/c1-3-13(2)17-10-8-16(9-11-17)12-14-6-4-5-7-15(14)18(19)20;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNBTPXZPLAVGAGI-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.67
Rot. Bonds5

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

1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid (PubChem CID 2900173) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
PubChem CID2900173
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23N3O2.C2H2O4/c1-3-13(2)17-10-8-16(9-11-17)12-14-6-4-5-7-15(14)18(19)20;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNBTPXZPLAVGAGI-UHFFFAOYSA-N
XLogP1.67
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.67
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-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17369798
N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367999
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid (CID 2900173) is 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid is CCC(C)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
The InChIKey is NBTPXZPLAVGAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C2H2O4/c1-3-13(2)17-10-8-16(9-11-17)12-14-6-4-5-7-15(14)18(19)20;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid?
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid has a molecular weight of 367.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2900173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).