1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine

C27H30N2O3 — CID 42867943

IUPAC1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(CCC(Oc2ccccc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H30N2O3/c1-21-7-5-6-10-24(21)29-17-15-28(16-18-29)14-13-25(32-23-8-3-2-4-9-23)22-11-12-26-27(19-22)31-20-30-26/h2-12,19,25H,13-18,20H2,1H3
InChIKeyMEYIZQTUINTKBV-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.06
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine

1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine (PubChem CID 42867943) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
PubChem CID42867943
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(CCC(Oc2ccccc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H30N2O3/c1-21-7-5-6-10-24(21)29-17-15-28(16-18-29)14-13-25(32-23-8-3-2-4-9-23)22-11-12-26-27(19-22)31-20-30-26/h2-12,19,25H,13-18,20H2,1H3
InChIKeyMEYIZQTUINTKBV-UHFFFAOYSA-N
XLogP5.06
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867967
1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
CID 92998363
1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867963
4-[3-(1,3-benzodioxol-5-yloxy)-3-(3-methoxyphenyl)propyl]morpholine
CID 42867823
[3-[4-(2-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
CID 42869856
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
CID 46068902
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylphenyl)piperazine
CID 4997131
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine (CID 42867943) is 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(CCC(Oc2ccccc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine?
The InChIKey is MEYIZQTUINTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-21-7-5-6-10-24(21)29-17-15-28(16-18-29)14-13-25(32-23-8-3-2-4-9-23)22-11-12-26-27(19-22)31-20-30-26/h2-12,19,25H,13-18,20H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine?
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine has a molecular weight of 430.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine is sourced from PubChem (CID 42867943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).