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

C27H25ClN2O3 — CID 16749249

IUPAC1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
SMILESCOc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C27H25ClN2O3/c1-31-22-6-7-23-19(12-18-13-26-27(33-17-32-26)15-24(18)25(23)14-22)16-29-8-10-30(11-9-29)21-4-2-20(28)3-5-21/h2-7,12-15H,8-11,16-17H2,1H3
InChIKeyUUIDKOIKSCZIDH-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.71
Rot. Bonds4

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

1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine (PubChem CID 16749249) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
PubChem CID16749249
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
SMILESCOc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C27H25ClN2O3/c1-31-22-6-7-23-19(12-18-13-26-27(33-17-32-26)15-24(18)25(23)14-22)16-29-8-10-30(11-9-29)21-4-2-20(28)3-5-21/h2-7,12-15H,8-11,16-17H2,1H3
InChIKeyUUIDKOIKSCZIDH-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'}

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Related Compounds

1-(4-Chlorophenyl)-4-[3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine
CID 10572985
2-(2,3-dimethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-yl)-N,N-dimethylethanamine
CID 145957984
4-[4-[(2-Methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]phenol
CID 16749047
2,3-dimethoxy-12-[2-(4-methylpiperazin-1-yl)ethyl]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 145951836
2-(2,3-dimethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-yl)-N,N-diethylethanamine
CID 145955734
2,3-dimethoxy-12-(2-piperidin-1-ylethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 145957702
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)piperazine;hydrochloride
CID 53329790
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-(2-Chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
CID 16749046
(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
CID 53388822
1-(4-Chlorophenyl)-4-[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 145969106
(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 162971990

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine (CID 16749249) is 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine is COc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
The InChIKey is UUIDKOIKSCZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-31-22-6-7-23-19(12-18-13-26-27(33-17-32-26)15-24(18)25(23)14-22)16-29-8-10-30(11-9-29)21-4-2-20(28)3-5-21/h2-7,12-15H,8-11,16-17H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine?
1-(4-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-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 16749249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).