1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine

C27H25ClN2O3 — CID 16749046

IUPAC1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
SMILESCOc1ccc2c(CN3CCN(c4ccccc4Cl)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C27H25ClN2O3/c1-31-20-6-7-21-19(12-18-13-26-27(33-17-32-26)15-22(18)23(21)14-20)16-29-8-10-30(11-9-29)25-5-3-2-4-24(25)28/h2-7,12-15H,8-11,16-17H2,1H3
InChIKeyGMSZFOKWDDCIFQ-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.71
Rot. Bonds4

About 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine

1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine (PubChem CID 16749046) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
PubChem CID16749046
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
SMILESCOc1ccc2c(CN3CCN(c4ccccc4Cl)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C27H25ClN2O3/c1-31-20-6-7-21-19(12-18-13-26-27(33-17-32-26)15-22(18)23(21)14-20)16-29-8-10-30(11-9-29)25-5-3-2-4-24(25)28/h2-7,12-15H,8-11,16-17H2,1H3
InChIKeyGMSZFOKWDDCIFQ-UHFFFAOYSA-N
XLogP5.71
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine (CID 16749046) is 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine is COc1ccc2c(CN3CCN(c4ccccc4Cl)CC3)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
The InChIKey is GMSZFOKWDDCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-31-20-6-7-21-19(12-18-13-26-27(33-17-32-26)15-22(18)23(21)14-20)16-29-8-10-30(11-9-29)25-5-3-2-4-24(25)28/h2-7,12-15H,8-11,16-17H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine has a molecular weight of 460.96 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 16749046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).