1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one

C34H34Cl2N4O4 — CID 68525165

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one
SMILESCN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OC2=NCC(=Cc3ccc(Cl)c(Cl)c3)C=C2)cc1
InChIInChI=1S/C34H34Cl2N4O4/c1-38(13-12-34(41)40-16-14-39(15-17-40)22-26-3-10-31-32(20-26)43-23-42-31)27-5-7-28(8-6-27)44-33-11-4-25(21-37-33)18-24-2-9-29(35)30(36)19-24/h2-11,18-20H,12-17,21-23H2,1H3
InChIKeyFIJRQWOKTQZEND-UHFFFAOYSA-N
MW633.58 g/mol
LogP6.32
Rot. Bonds8

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one (PubChem CID 68525165) has the molecular formula C34H34Cl2N4O4 and a molecular weight of 633.58 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one
PubChem CID68525165
Molecular FormulaC34H34Cl2N4O4
Molecular Weight633.58 g/mol
Exact Mass632.20
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one
SMILESCN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OC2=NCC(=Cc3ccc(Cl)c(Cl)c3)C=C2)cc1
InChIInChI=1S/C34H34Cl2N4O4/c1-38(13-12-34(41)40-16-14-39(15-17-40)22-26-3-10-31-32(20-26)43-23-42-31)27-5-7-28(8-6-27)44-33-11-4-25(21-37-33)18-24-2-9-29(35)30(36)19-24/h2-11,18-20H,12-17,21-23H2,1H3
InChIKeyFIJRQWOKTQZEND-UHFFFAOYSA-N
XLogP6.32
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone
CID 68527205
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-[[5-[(3,4-dichlorophenyl)methylideneamino]-2-pyridinyl]oxy]phenyl]methylamino]ethanone
CID 68528874
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
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)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110854151
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]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
CID 11621661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one (CID 68525165) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one is CN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OC2=NCC(=Cc3ccc(Cl)c(Cl)c3)C=C2)cc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one?
The InChIKey is FIJRQWOKTQZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N4O4/c1-38(13-12-34(41)40-16-14-39(15-17-40)22-26-3-10-31-32(20-26)43-23-42-31)27-5-7-28(8-6-27)44-33-11-4-25(21-37-33)18-24-2-9-29(35)30(36)19-24/h2-11,18-20H,12-17,21-23H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one has a molecular weight of 633.58 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one is sourced from PubChem (CID 68525165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).