1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine

C19H21IN2O2 — CID 54580472

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine
SMILESIc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
InChIKeyCTMBOCXKPWJSCS-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine (PubChem CID 54580472) has the molecular formula C19H21IN2O2 and a molecular weight of 436.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine
PubChem CID54580472
Molecular FormulaC19H21IN2O2
Molecular Weight436.29 g/mol
Exact Mass436.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine
SMILESIc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
InChIKeyCTMBOCXKPWJSCS-UHFFFAOYSA-N
XLogP3.34
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine 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

Zamifenacin
CID 3086618
Cutamesine
CID 9907323
1-Piperonylpiperazine
CID 94426
Medibazine
CID 30974
(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
CID 421238
1,3-Pentadiene, 1-(3,4-methylenedioxybenzyl)-5-(piperidine-1-yl)-
CID 5370189
Hydrohydrastinine
CID 22301
Pifarnine
CID 6436032
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
Cutamesine C-11
CID 9820591
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-bromobenzyl)piperazine
CID 1126291

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine (CID 54580472) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine is Ic1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine?
The InChIKey is CTMBOCXKPWJSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine has a molecular weight of 436.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-iodophenyl)methyl]piperazine is sourced from PubChem (CID 54580472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).