1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone

C20H19Cl2N3O3 — CID 70254981

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone
SMILESC=C1Nc2ccc(OCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2O1
InChIInChI=1S/C20H19Cl2N3O3/c1-13-23-18-5-3-15(11-19(18)28-13)27-12-20(26)25-8-6-24(7-9-25)14-2-4-16(21)17(22)10-14/h2-5,10-11,23H,1,6-9,12H2
InChIKeyDZVILNHMERQFMO-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone (PubChem CID 70254981) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone
PubChem CID70254981
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone
SMILESC=C1Nc2ccc(OCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2O1
InChIInChI=1S/C20H19Cl2N3O3/c1-13-23-18-5-3-15(11-19(18)28-13)27-12-20(26)25-8-6-24(7-9-25)14-2-4-16(21)17(22)10-14/h2-5,10-11,23H,1,6-9,12H2
InChIKeyDZVILNHMERQFMO-UHFFFAOYSA-N
XLogP4.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
N-cyclohexyl-4-(2-methylidene-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
CID 167642655
4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 71698422
2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55598057
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642459
ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate
CID 89381104
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone (CID 70254981) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone is C=C1Nc2ccc(OCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2O1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone?
The InChIKey is DZVILNHMERQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-13-23-18-5-3-15(11-19(18)28-13)27-12-20(26)25-8-6-24(7-9-25)14-2-4-16(21)17(22)10-14/h2-5,10-11,23H,1,6-9,12H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone has a molecular weight of 420.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone is sourced from PubChem (CID 70254981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).