1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid

C22H26N2O6 — CID 18399630

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2O2.C2H2O4/c1-16-2-4-17(5-3-16)15-21-8-10-22(11-9-21)18-6-7-19-20(14-18)24-13-12-23-19;3-1(4)2(5)6/h2-7,14H,8-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYSAVHMAZEWWEIN-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.24
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid (PubChem CID 18399630) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
PubChem CID18399630
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2O2.C2H2O4/c1-16-2-4-17(5-3-16)15-21-8-10-22(11-9-21)18-6-7-19-20(14-18)24-13-12-23-19;3-1(4)2(5)6/h2-7,14H,8-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYSAVHMAZEWWEIN-UHFFFAOYSA-N
XLogP2.24
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399632
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid
CID 18399627
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
CID 110363964
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylphenyl)piperazine
CID 4997131
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzamide
CID 46054625
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
CID 16649658
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid (CID 18399630) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid is Cc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is YSAVHMAZEWWEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C2H2O4/c1-16-2-4-17(5-3-16)15-21-8-10-22(11-9-21)18-6-7-19-20(14-18)24-13-12-23-19;3-1(4)2(5)6/h2-7,14H,8-13,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 414.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 18399630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).