(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol

C18H26N2O4 — CID 30633819

IUPAC(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O4/c1-2-9-22-13-16(21)12-20-7-5-19(6-8-20)11-15-3-4-17-18(10-15)24-14-23-17/h2-4,10,16,21H,1,5-9,11-14H2/t16-/m0/s1
InChIKeyIBIUPXLTEVFNAF-INIZCTEOSA-N
MW334.42 g/mol
LogP1.10
Rot. Bonds8

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol (PubChem CID 30633819) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
PubChem CID30633819
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O4/c1-2-9-22-13-16(21)12-20-7-5-19(6-8-20)11-15-3-4-17-18(10-15)24-14-23-17/h2-4,10,16,21H,1,5-9,11-14H2/t16-/m0/s1
InChIKeyIBIUPXLTEVFNAF-INIZCTEOSA-N
XLogP1.10
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(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-(4-chlorophenoxy)propan-2-ol
CID 2370092
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
(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-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
CID 98184764
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 28868765
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98734913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol (CID 30633819) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol is C=CCOC[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-prop-2-enoxypropan-2-ol?
The InChIKey is IBIUPXLTEVFNAF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-9-22-13-16(21)12-20-7-5-19(6-8-20)11-15-3-4-17-18(10-15)24-14-23-17/h2-4,10,16,21H,1,5-9,11-14H2/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 334.42 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 30633819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).