2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid

C14H19N3O4 — CID 84751162

IUPAC2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
SMILESCCN1CCN(C(C(=O)O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c1-2-15-7-9-16(10-8-15)13(14(18)19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyOFOYTZQPTFXLOQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.36
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid

2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid (PubChem CID 84751162) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
PubChem CID84751162
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
SMILESCCN1CCN(C(C(=O)O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c1-2-15-7-9-16(10-8-15)13(14(18)19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyOFOYTZQPTFXLOQ-UHFFFAOYSA-N
XLogP1.36
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
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

2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748705
2-(4-ethylpiperazin-1-yl)-2-phenylacetamide
CID 86915510
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide
CID 3581479
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
2-(4-ethylpiperazin-1-yl)-2-(2-fluorophenyl)acetic acid
CID 84746417
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 139910537
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid (CID 84751162) is 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid is CCN1CCN(C(C(=O)O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid?
The InChIKey is OFOYTZQPTFXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-15-7-9-16(10-8-15)13(14(18)19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid?
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 84751162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).