oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine

C27H36N2O4 — CID 90483695

IUPACoxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
SMILESO=C(O)C(=O)O.c1ccc(CCCN2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C25H34N2.C2H2O4/c1-3-8-22(9-4-1)10-7-17-26-18-20-27(21-19-26)25-15-13-24(14-16-25)23-11-5-2-6-12-23;3-1(4)2(5)6/h1-6,8-9,11-12,24-25H,7,10,13-21H2;(H,3,4)(H,5,6)
InChIKeyPDXMTBJFBHAMNF-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.12
Rot. Bonds6

About oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine

oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine (PubChem CID 90483695) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Nameoxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
PubChem CID90483695
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nameoxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
SMILESO=C(O)C(=O)O.c1ccc(CCCN2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C25H34N2.C2H2O4/c1-3-8-22(9-4-1)10-7-17-26-18-20-27(21-19-26)25-15-13-24(14-16-25)23-11-5-2-6-12-23;3-1(4)2(5)6/h1-6,8-9,11-12,24-25H,7,10,13-21H2;(H,3,4)(H,5,6)
InChIKeyPDXMTBJFBHAMNF-UHFFFAOYSA-N
XLogP4.12
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.12
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-cyclopentyl-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 66985098
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
1-(2-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]piperazine;oxalic acid
CID 17369301
4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one
CID 159040050
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 90484103
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-[(4-fluorophenyl)methyl]-4-(4-phenylcyclohexyl)piperazine
CID 4677213
4-phenyl-1-(2-phenylethyl)piperidine;propanamide
CID 175431355
N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45232924
naphthalen-1-yl-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone
CID 1360777

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine?
The IUPAC name of oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine (CID 90483695) is oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine?
The canonical SMILES for oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine is O=C(O)C(=O)O.c1ccc(CCCN2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine?
The InChIKey is PDXMTBJFBHAMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2.C2H2O4/c1-3-8-22(9-4-1)10-7-17-26-18-20-27(21-19-26)25-15-13-24(14-16-25)23-11-5-2-6-12-23;3-1(4)2(5)6/h1-6,8-9,11-12,24-25H,7,10,13-21H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine?
oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine has a molecular weight of 452.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 90483695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).