oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C23H28N2O5 — CID 2881130

IUPACoxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O.C2H2O4/c24-21(18-20-10-5-2-6-11-20)23-16-14-22(15-17-23)13-7-12-19-8-3-1-4-9-19;3-1(4)2(5)6/h1-6,8-11H,7,12-18H2;(H,3,4)(H,5,6)
InChIKeyONYAMMDTQPZWCD-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.16
Rot. Bonds6

About oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 2881130) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameoxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID2881130
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameoxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O.C2H2O4/c24-21(18-20-10-5-2-6-11-20)23-16-14-22(15-17-23)13-7-12-19-8-3-1-4-9-19;3-1(4)2(5)6/h1-6,8-11H,7,12-18H2;(H,3,4)(H,5,6)
InChIKeyONYAMMDTQPZWCD-UHFFFAOYSA-N
XLogP2.16
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.16
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

(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-phenyl-methanone
CID 647296
(3-Methyl-piperidin-1-yl)-[1-(3-phenyl-propyl)-piperidin-4-yl]-methanone
CID 647647
(4-Cycloheptyl-piperazin-1-yl)-phenyl-methanone
CID 654014
1-(3-Phenyl-propyl)-piperidine-4-carboxylic acid butyl-methyl-amide
CID 655473
(2E)-1-(4-methylpiperazin-1-yl)-2,3-diphenylprop-2-en-1-one
CID 890395
1-(2,3-Diphenylacryloyl)-4-methylpiperazine
CID 1956898
(4-Cyclohexyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 2878137
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-phenyl-ethanone
CID 2880117
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 2880185
(4-Cyclohexyl-piperazin-1-yl)-phenyl-methanone
CID 2881277
1-(3-Cyclohexen-1-ylmethyl)-4-(phenylacetyl)piperazine
CID 2881340
(4-Cyclohexyl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
CID 2881387

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 2881130) is oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is ONYAMMDTQPZWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C2H2O4/c24-21(18-20-10-5-2-6-11-20)23-16-14-22(15-17-23)13-7-12-19-8-3-1-4-9-19;3-1(4)2(5)6/h1-6,8-11H,7,12-18H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2881130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).