2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid

C18H19N3O4 — CID 91207736

IUPAC2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4/c22-18(23)12-20-10-9-19-11-17(20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)21(24)25/h1-8,17,19H,9-12H2,(H,22,23)
InChIKeyYDAOIOPSEKMZQI-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid

2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid (PubChem CID 91207736) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
PubChem CID91207736
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4/c22-18(23)12-20-10-9-19-11-17(20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)21(24)25/h1-8,17,19H,9-12H2,(H,22,23)
InChIKeyYDAOIOPSEKMZQI-UHFFFAOYSA-N
XLogP2.29
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
CID 90948577
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120770707
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
CID 120910482
2-[2-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120753144
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 67702925
2-(4-nitrophenyl)piperazine;oxalic acid
CID 66712778
(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
CID 95656887
2-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 125001743
(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone
CID 69000282
4-(1-methylpiperazin-2-yl)benzoic acid
CID 116989147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid (CID 91207736) is 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
The InChIKey is YDAOIOPSEKMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(23)12-20-10-9-19-11-17(20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)21(24)25/h1-8,17,19H,9-12H2,(H,22,23).
What are the key properties of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid has a molecular weight of 341.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 91207736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).