1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C20H21ClN2O4 — CID 3351

💊View drug profile → fipexide
IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKeyBFUJHVVEMMWLHC-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 3351) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID3351
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKeyBFUJHVVEMMWLHC-UHFFFAOYSA-N
XLogP2.79
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fipexide hydrochloride
CID 161803
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[5-[(4-chlorophenoxy)methyl]-2-furanyl]methanone
CID 1222070
1-(4-Benzylpiperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 752941
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2862146
N-(1,3-benzodioxol-5-ylmethyl)-2-phenoxyacetamide
CID 652217
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3-chloro-phenyl)-methanone
CID 1079321
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 1082804
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 1343496
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
CID 1357510
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 2881748
4-(1,3-Benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(tetrahydrofuran-2-ylmethyl)azetidin-2-one
CID 2960019
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 6500006

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 3351) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is BFUJHVVEMMWLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 388.85 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 3351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).