[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride

C24H24Cl2N2O5 — CID 2940980

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H23ClN2O5.ClH/c25-19-3-1-2-4-20(19)29-15-18-6-8-22(32-18)24(28)27-11-9-26(10-12-27)14-17-5-7-21-23(13-17)31-16-30-21;/h1-8,13H,9-12,14-16H2;1H
InChIKeyOXYOWNCEPKKHMY-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.62
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride (PubChem CID 2940980) has the molecular formula C24H24Cl2N2O5 and a molecular weight of 491.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride
PubChem CID2940980
Molecular FormulaC24H24Cl2N2O5
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H23ClN2O5.ClH/c25-19-3-1-2-4-20(19)29-15-18-6-8-22(32-18)24(28)27-11-9-26(10-12-27)14-17-5-7-21-23(13-17)31-16-30-21;/h1-8,13H,9-12,14-16H2;1H
InChIKeyOXYOWNCEPKKHMY-UHFFFAOYSA-N
XLogP4.62
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride (CID 2940980) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride is Cl.O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The InChIKey is OXYOWNCEPKKHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5.ClH/c25-19-3-1-2-4-20(19)29-15-18-6-8-22(32-18)24(28)27-11-9-26(10-12-27)14-17-5-7-21-23(13-17)31-16-30-21;/h1-8,13H,9-12,14-16H2;1H.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride has a molecular weight of 491.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 2940980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).