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

C13H15IN2O3 — CID 43521566

IUPAC2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C13H15IN2O3/c14-11-4-2-1-3-10(11)13(19)16-7-5-15(6-8-16)9-12(17)18/h1-4H,5-9H2,(H,17,18)
InChIKeyCZIRGCZLUSXQMD-UHFFFAOYSA-N
MW374.18 g/mol
LogP1.13
Rot. Bonds3

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

2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid (PubChem CID 43521566) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
PubChem CID43521566
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C13H15IN2O3/c14-11-4-2-1-3-10(11)13(19)16-7-5-15(6-8-16)9-12(17)18/h1-4H,5-9H2,(H,17,18)
InChIKeyCZIRGCZLUSXQMD-UHFFFAOYSA-N
XLogP1.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 108567896
(2-iodophenyl)-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582810
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
N-ethyl-4-(2-iodobenzoyl)piperazine-1-carboxamide
CID 47126280
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid (CID 43521566) is 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid?
The InChIKey is CZIRGCZLUSXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c14-11-4-2-1-3-10(11)13(19)16-7-5-15(6-8-16)9-12(17)18/h1-4H,5-9H2,(H,17,18).
What are the key properties of 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid?
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid has a molecular weight of 374.18 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).