1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid

C20H27BrN2O4 — CID 2879112

IUPAC1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESBrc1cccc(CN2CCN(CC3CC=CCC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2.C2H2O4/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-2,4,7-8,13,16H,3,5-6,9-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyNJFCYXADJIQTKU-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.08
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid

1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (PubChem CID 2879112) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
PubChem CID2879112
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Name1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESBrc1cccc(CN2CCN(CC3CC=CCC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2.C2H2O4/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-2,4,7-8,13,16H,3,5-6,9-12,14-15H2;(H,3,4)(H,5,6)
InChIKeyNJFCYXADJIQTKU-UHFFFAOYSA-N
XLogP3.08
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879924
1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366895
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 796541
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
1-[(2-bromophenyl)methyl]-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine
CID 877952
1-(cyclohex-3-en-1-ylmethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 2901953
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 7026419
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 17385000
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 60503694
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 741023

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (CID 2879112) is 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is Brc1cccc(CN2CCN(CC3CC=CCC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The InChIKey is NJFCYXADJIQTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2.C2H2O4/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-2,4,7-8,13,16H,3,5-6,9-12,14-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid has a molecular weight of 439.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 2879112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).