1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid

C18H25BrN2O4 — CID 90483831

IUPAC1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
SMILESBrc1ccccc1CN1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrN2.C2H2O4/c17-16-8-4-1-5-14(16)13-18-9-11-19(12-10-18)15-6-2-3-7-15;3-1(4)2(5)6/h1,4-5,8,15H,2-3,6-7,9-13H2;(H,3,4)(H,5,6)
InChIKeyWZBFPSCKACJTPF-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.66
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid

1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid (PubChem CID 90483831) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
PubChem CID90483831
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
SMILESBrc1ccccc1CN1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrN2.C2H2O4/c17-16-8-4-1-5-14(16)13-18-9-11-19(12-10-18)15-6-2-3-7-15;3-1(4)2(5)6/h1,4-5,8,15H,2-3,6-7,9-13H2;(H,3,4)(H,5,6)
InChIKeyWZBFPSCKACJTPF-UHFFFAOYSA-N
XLogP2.66
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.66
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-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 2880126
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369209
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1360754
4-bromo-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 2886476
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid (CID 90483831) is 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid is Brc1ccccc1CN1CCN(C2CCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid?
The InChIKey is WZBFPSCKACJTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2.C2H2O4/c17-16-8-4-1-5-14(16)13-18-9-11-19(12-10-18)15-6-2-3-7-15;3-1(4)2(5)6/h1,4-5,8,15H,2-3,6-7,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid?
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid has a molecular weight of 413.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid is sourced from PubChem (CID 90483831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).