1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine

C18H20N2O2 — CID 765879

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine
SMILESc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C18H20N2O2/c1-2-4-16(5-3-1)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)22-14-21-17/h1-7,12H,8-11,13-14H2
InChIKeyZKSRSKFDFAONDA-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.74
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine (PubChem CID 765879) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine
PubChem CID765879
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine
SMILESc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C18H20N2O2/c1-2-4-16(5-3-1)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)22-14-21-17/h1-7,12H,8-11,13-14H2
InChIKeyZKSRSKFDFAONDA-UHFFFAOYSA-N
XLogP2.74
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Piperonylpiperazine
CID 94426
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N,N-diphenyl-, (2E)-
CID 68085257
Medibazine
CID 30974
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
Anhydrolycorine
CID 619567
Pifarnine
CID 6436032
4-Ethyl-5-methyl-5,6-dihydro-[1,3]dioxolo[4,5-j]phenanthridine
CID 44422459
N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
CID 53329787
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 3009245
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine (CID 765879) is 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine is c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine?
The InChIKey is ZKSRSKFDFAONDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-4-16(5-3-1)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)22-14-21-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine has a molecular weight of 296.37 g/mol, XLogP of 2.74, 3 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-phenylpiperazine is sourced from PubChem (CID 765879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).