(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol

C23H30N2O6 — CID 28868765

IUPAC(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC)c1OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H30N2O6/c1-27-20-4-3-5-21(28-2)23(20)29-15-18(26)14-25-10-8-24(9-11-25)13-17-6-7-19-22(12-17)31-16-30-19/h3-7,12,18,26H,8-11,13-16H2,1-2H3/t18-/m0/s1
InChIKeySRZSUVAPPCPMOH-SFHVURJKSA-N
MW430.50 g/mol
LogP1.99
Rot. Bonds9

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol (PubChem CID 28868765) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
PubChem CID28868765
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC)c1OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H30N2O6/c1-27-20-4-3-5-21(28-2)23(20)29-15-18(26)14-25-10-8-24(9-11-25)13-17-6-7-19-22(12-17)31-16-30-19/h3-7,12,18,26H,8-11,13-16H2,1-2H3/t18-/m0/s1
InChIKeySRZSUVAPPCPMOH-SFHVURJKSA-N
XLogP1.99
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride
CID 16800993
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
CID 43842329
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 6602968
4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one
CID 24795155
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol (CID 28868765) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol is COc1cccc(OC)c1OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
The InChIKey is SRZSUVAPPCPMOH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-27-20-4-3-5-21(28-2)23(20)29-15-18(26)14-25-10-8-24(9-11-25)13-17-6-7-19-22(12-17)31-16-30-19/h3-7,12,18,26H,8-11,13-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol?
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol has a molecular weight of 430.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 28868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).