1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone

C35H37Cl2N5O4 — CID 68527205

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone
SMILESCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc(N(C)CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)nc1
InChIInChI=1S/C35H37Cl2N5O4/c1-3-41(22-25-4-11-30(36)31(37)18-25)28-8-13-34(38-20-28)46-29-9-6-27(7-10-29)39(2)23-35(43)42-16-14-40(15-17-42)21-26-5-12-32-33(19-26)45-24-44-32/h4-13,18-20H,3,14-17,21-24H2,1-2H3
InChIKeyOIPBXJZQTVPMIS-UHFFFAOYSA-N
MW662.62 g/mol
LogP6.72
Rot. Bonds11

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone (PubChem CID 68527205) has the molecular formula C35H37Cl2N5O4 and a molecular weight of 662.62 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone
PubChem CID68527205
Molecular FormulaC35H37Cl2N5O4
Molecular Weight662.62 g/mol
Exact Mass661.22
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone
SMILESCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc(N(C)CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)nc1
InChIInChI=1S/C35H37Cl2N5O4/c1-3-41(22-25-4-11-30(36)31(37)18-25)28-8-13-34(38-20-28)46-29-9-6-27(7-10-29)39(2)23-35(43)42-16-14-40(15-17-42)21-26-5-12-32-33(19-26)45-24-44-32/h4-13,18-20H,3,14-17,21-24H2,1-2H3
InChIKeyOIPBXJZQTVPMIS-UHFFFAOYSA-N
XLogP6.72
TPSA70.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone with MolForge

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Related Compounds

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
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 11664664
5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile
CID 68525603
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]-3-[4-[[3-[(3,4-dichlorophenyl)methylidene]-2H-pyridin-6-yl]oxy]-N-methylanilino]propan-1-one
CID 68525165
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109003979
1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(dibenzylamino)-2-pyridinyl]oxy]phenyl]propan-1-one
CID 68524311
N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
CID 11563905
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride
CID 157437564
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone?
The IUPAC name of 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) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone is CCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc(N(C)CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)nc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone?
The InChIKey is OIPBXJZQTVPMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O4/c1-3-41(22-25-4-11-30(36)31(37)18-25)28-8-13-34(38-20-28)46-29-9-6-27(7-10-29)39(2)23-35(43)42-16-14-40(15-17-42)21-26-5-12-32-33(19-26)45-24-44-32/h4-13,18-20H,3,14-17,21-24H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone has a molecular weight of 662.62 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone is sourced from PubChem (CID 68527205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).