1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol

C23H29ClN2O4 — CID 2770674

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1Cl
InChIInChI=1S/C23H29ClN2O4/c1-16-9-20(10-17(2)23(16)24)28-14-19(27)13-26-7-5-25(6-8-26)12-18-3-4-21-22(11-18)30-15-29-21/h3-4,9-11,19,27H,5-8,12-15H2,1-2H3
InChIKeyVTZCIHKDUMFUMN-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol (PubChem CID 2770674) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol
PubChem CID2770674
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1Cl
InChIInChI=1S/C23H29ClN2O4/c1-16-9-20(10-17(2)23(16)24)28-14-19(27)13-26-7-5-25(6-8-26)12-18-3-4-21-22(11-18)30-15-29-21/h3-4,9-11,19,27H,5-8,12-15H2,1-2H3
InChIKeyVTZCIHKDUMFUMN-UHFFFAOYSA-N
XLogP3.24
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol (CID 2770674) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol is Cc1cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol?
The InChIKey is VTZCIHKDUMFUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-16-9-20(10-17(2)23(16)24)28-14-19(27)13-26-7-5-25(6-8-26)12-18-3-4-21-22(11-18)30-15-29-21/h3-4,9-11,19,27H,5-8,12-15H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol has a molecular weight of 432.95 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chloro-3,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 2770674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).