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

C27H30N2O4 — CID 101093529

IUPAC1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccccc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H30N2O4/c1-30-25-10-6-5-9-23(25)29-17-15-28(16-18-29)14-13-24(33-22-7-3-2-4-8-22)21-11-12-26-27(19-21)32-20-31-26/h2-12,19,24H,13-18,20H2,1H3
InChIKeyYHZAOCRGSNDAKJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.76
Rot. Bonds8

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

1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 101093529) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
PubChem CID101093529
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccccc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H30N2O4/c1-30-25-10-6-5-9-23(25)29-17-15-28(16-18-29)14-13-24(33-22-7-3-2-4-8-22)21-11-12-26-27(19-21)32-20-31-26/h2-12,19,24H,13-18,20H2,1H3
InChIKeyYHZAOCRGSNDAKJ-UHFFFAOYSA-N
XLogP4.76
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
CID 42867943
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
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
1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867967
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
1-(2-methoxyphenyl)-4-(3-naphthalen-2-yloxy-3-thiophen-2-ylpropyl)piperazine
CID 10623767
1-(2-methoxyphenyl)-4-[2-(4-methylphenoxy)-2-phenylethyl]piperazine
CID 58057984
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one
CID 56638196
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
CID 93000836
2,3-dihydroxybutanedioic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 21796
1,3-benzodioxol-5-yl-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861471

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine (CID 101093529) is 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(CCC(Oc2ccccc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is YHZAOCRGSNDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-30-25-10-6-5-9-23(25)29-17-15-28(16-18-29)14-13-24(33-22-7-3-2-4-8-22)21-11-12-26-27(19-21)32-20-31-26/h2-12,19,24H,13-18,20H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine?
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 446.55 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 101093529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).