1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid

C26H32N2O6 — CID 90484103

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C2CCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1
InChIInChI=1S/C24H30N2O2.C2H2O4/c1-2-4-20(5-3-1)21-7-9-22(10-8-21)26-14-12-25(13-15-26)17-19-6-11-23-24(16-19)28-18-27-23;3-1(4)2(5)6/h1-6,11,16,21-22H,7-10,12-15,17-18H2;(H,3,4)(H,5,6)
InChIKeyWVIWMXLXMILMQO-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.41
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid (PubChem CID 90484103) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
PubChem CID90484103
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C2CCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1
InChIInChI=1S/C24H30N2O2.C2H2O4/c1-2-4-20(5-3-1)21-7-9-22(10-8-21)26-14-12-25(13-15-26)17-19-6-11-23-24(16-19)28-18-27-23;3-1(4)2(5)6/h1-6,11,16,21-22H,7-10,12-15,17-18H2;(H,3,4)(H,5,6)
InChIKeyWVIWMXLXMILMQO-UHFFFAOYSA-N
XLogP3.41
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.41
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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[(4-fluorophenyl)methyl]-4-(4-phenylcyclohexyl)piperazine
CID 4677213
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
CID 29027108
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
CID 90483695
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 56908703

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid (CID 90484103) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid is O=C(O)C(=O)O.c1ccc(C2CCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
The InChIKey is WVIWMXLXMILMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C2H2O4/c1-2-4-20(5-3-1)21-7-9-22(10-8-21)26-14-12-25(13-15-26)17-19-6-11-23-24(16-19)28-18-27-23;3-1(4)2(5)6/h1-6,11,16,21-22H,7-10,12-15,17-18H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid has a molecular weight of 468.55 g/mol, XLogP of 3.41, 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-(4-phenylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 90484103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).