1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

C23H25ClN2O4 — CID 55359731

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25ClN2O4/c24-19-3-1-2-17(14-19)16-25-8-10-26(11-9-25)23(28)7-5-20(27)18-4-6-21-22(15-18)30-13-12-29-21/h1-4,6,14-15H,5,7-13,16H2
InChIKeyBOKWIIKLDNLQJI-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.42
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 55359731) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID55359731
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25ClN2O4/c24-19-3-1-2-17(14-19)16-25-8-10-26(11-9-25)23(28)7-5-20(27)18-4-6-21-22(15-18)30-13-12-29-21/h1-4,6,14-15H,5,7-13,16H2
InChIKeyBOKWIIKLDNLQJI-UHFFFAOYSA-N
XLogP3.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 128945541
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78792801
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
CID 26797104
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 62779685
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 55359731) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is BOKWIIKLDNLQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c24-19-3-1-2-17(14-19)16-25-8-10-26(11-9-25)23(28)7-5-20(27)18-4-6-21-22(15-18)30-13-12-29-21/h1-4,6,14-15H,5,7-13,16H2.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 428.92 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 55359731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).