4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol

C19H21ClN2O3 — CID 9027604

IUPAC4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3cc(Cl)c4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H21ClN2O3/c20-17-11-14(12-18-19(17)25-10-9-24-18)13-21-5-7-22(8-6-21)15-1-3-16(23)4-2-15/h1-4,11-12,23H,5-10,13H2
InChIKeyLVNIHYNBDJVHTG-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.14
Rot. Bonds3

About 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol

4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol (PubChem CID 9027604) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol
PubChem CID9027604
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3cc(Cl)c4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H21ClN2O3/c20-17-11-14(12-18-19(17)25-10-9-24-18)13-21-5-7-22(8-6-21)15-1-3-16(23)4-2-15/h1-4,11-12,23H,5-10,13H2
InChIKeyLVNIHYNBDJVHTG-UHFFFAOYSA-N
XLogP3.14
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol (CID 9027604) is 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(Cc3cc(Cl)c4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol?
The InChIKey is LVNIHYNBDJVHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-17-11-14(12-18-19(17)25-10-9-24-18)13-21-5-7-22(8-6-21)15-1-3-16(23)4-2-15/h1-4,11-12,23H,5-10,13H2.
What are the key properties of 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol?
4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol has a molecular weight of 360.84 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 9027604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).