1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid

C22H27FN2O4 — CID 90483959

IUPAC1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESFc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2.C2H2O4/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-8,10,16H,5,9,11-15,17H2;(H,3,4)(H,5,6)
InChIKeyGSYROIVPRYJEHX-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.73
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid

1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (PubChem CID 90483959) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
PubChem CID90483959
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESFc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2.C2H2O4/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-8,10,16H,5,9,11-15,17H2;(H,3,4)(H,5,6)
InChIKeyGSYROIVPRYJEHX-UHFFFAOYSA-N
XLogP2.73
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-(3-fluorophenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 55439469
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (CID 90483959) is 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is Fc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The InChIKey is GSYROIVPRYJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2.C2H2O4/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-8,10,16H,5,9,11-15,17H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid has a molecular weight of 402.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is sourced from PubChem (CID 90483959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).