1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one

C21H22Cl2N2O3 — CID 39717956

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
SMILESO=C(CCc1cccc(Cl)c1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22Cl2N2O3/c22-17-3-1-2-16(21(17)23)5-7-20(26)25-10-8-24(9-11-25)13-15-4-6-18-19(12-15)28-14-27-18/h1-4,6,12H,5,7-11,13-14H2
InChIKeyCPPYXTIDLSHPNG-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one (PubChem CID 39717956) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
PubChem CID39717956
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
SMILESO=C(CCc1cccc(Cl)c1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22Cl2N2O3/c22-17-3-1-2-16(21(17)23)5-7-20(26)25-10-8-24(9-11-25)13-15-4-6-18-19(12-15)28-14-27-18/h1-4,6,12H,5,7-11,13-14H2
InChIKeyCPPYXTIDLSHPNG-UHFFFAOYSA-N
XLogP4.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 118792873
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 126416158
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-ethylanilino)propan-1-one
CID 109029226
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
CID 19293211
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 34227289

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one (CID 39717956) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one is O=C(CCc1cccc(Cl)c1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one?
The InChIKey is CPPYXTIDLSHPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-17-3-1-2-16(21(17)23)5-7-20(26)25-10-8-24(9-11-25)13-15-4-6-18-19(12-15)28-14-27-18/h1-4,6,12H,5,7-11,13-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one has a molecular weight of 421.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one is sourced from PubChem (CID 39717956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).