[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate

C20H19IN2O4 — CID 108926732

IUPAC[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)c3ccccc3I)CC2)c1
InChIInChI=1S/C20H19IN2O4/c1-14(24)27-16-6-4-5-15(13-16)19(25)22-9-11-23(12-10-22)20(26)17-7-2-3-8-18(17)21/h2-8,13H,9-12H2,1H3
InChIKeyPENVVXHBRHTSDU-UHFFFAOYSA-N
MW478.29 g/mol
LogP2.81
Rot. Bonds3

About [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate

[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926732) has the molecular formula C20H19IN2O4 and a molecular weight of 478.29 g/mol. Its IUPAC name is [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926732
Molecular FormulaC20H19IN2O4
Molecular Weight478.29 g/mol
Exact Mass478.04
IUPAC Name[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)c3ccccc3I)CC2)c1
InChIInChI=1S/C20H19IN2O4/c1-14(24)27-16-6-4-5-15(13-16)19(25)22-9-11-23(12-10-22)20(26)17-7-2-3-8-18(17)21/h2-8,13H,9-12H2,1H3
InChIKeyPENVVXHBRHTSDU-UHFFFAOYSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate 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

[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927398
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate (CID 108926732) is [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)c3ccccc3I)CC2)c1.
What is the InChIKey of [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is PENVVXHBRHTSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O4/c1-14(24)27-16-6-4-5-15(13-16)19(25)22-9-11-23(12-10-22)20(26)17-7-2-3-8-18(17)21/h2-8,13H,9-12H2,1H3.
What are the key properties of [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate?
[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 478.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).