1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

C21H23FN2O6 — CID 17368579

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O2.C2H2O4/c20-17-4-2-1-3-16(17)13-22-9-7-21(8-10-22)12-15-5-6-18-19(11-15)24-14-23-18;3-1(4)2(5)6/h1-6,11H,7-10,12-14H2;(H,3,4)(H,5,6)
InChIKeyFQXHAQISQVTBAU-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.03
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 17368579) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID17368579
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O2.C2H2O4/c20-17-4-2-1-3-16(17)13-22-9-7-21(8-10-22)12-15-5-6-18-19(11-15)24-14-23-18;3-1(4)2(5)6/h1-6,11H,7-10,12-14H2;(H,3,4)(H,5,6)
InChIKeyFQXHAQISQVTBAU-UHFFFAOYSA-N
XLogP2.03
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 51113622
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 90484103
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid (CID 17368579) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid is Fc1ccccc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is FQXHAQISQVTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2.C2H2O4/c20-17-4-2-1-3-16(17)13-22-9-7-21(8-10-22)12-15-5-6-18-19(11-15)24-14-23-18;3-1(4)2(5)6/h1-6,11H,7-10,12-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 418.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17368579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).