[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone

C26H24Cl2N2O4 — CID 19293211

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2cccc(Cl)c2Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24Cl2N2O4/c27-21-5-2-6-23(25(21)28)32-16-19-3-1-4-20(13-19)26(31)30-11-9-29(10-12-30)15-18-7-8-22-24(14-18)34-17-33-22/h1-8,13-14H,9-12,15-17H2
InChIKeySOFKASSAICBYMA-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.26
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone (PubChem CID 19293211) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
PubChem CID19293211
Molecular FormulaC26H24Cl2N2O4
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2cccc(Cl)c2Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24Cl2N2O4/c27-21-5-2-6-23(25(21)28)32-16-19-3-1-4-20(13-19)26(31)30-11-9-29(10-12-30)15-18-7-8-22-24(14-18)34-17-33-22/h1-8,13-14H,9-12,15-17H2
InChIKeySOFKASSAICBYMA-UHFFFAOYSA-N
XLogP5.26
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 39717956
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanone
CID 19293180
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone (CID 19293211) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone is O=C(c1cccc(COc2cccc(Cl)c2Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone?
The InChIKey is SOFKASSAICBYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c27-21-5-2-6-23(25(21)28)32-16-19-3-1-4-20(13-19)26(31)30-11-9-29(10-12-30)15-18-7-8-22-24(14-18)34-17-33-22/h1-8,13-14H,9-12,15-17H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone has a molecular weight of 499.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19293211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).