oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H32N2O8 — CID 2927354

IUPACoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(CCCc3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O4.C2H2O4/c1-27-20-16-19(17-21(28-2)22(20)29-3)23(26)25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18;3-1(4)2(5)6/h4-6,8-9,16-17H,7,10-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZRBKVAMISYLROM-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.26
Rot. Bonds8

About oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 2927354) has the molecular formula C25H32N2O8 and a molecular weight of 488.54 g/mol. Its IUPAC name is oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Nameoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID2927354
Molecular FormulaC25H32N2O8
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Nameoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(CCCc3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O4.C2H2O4/c1-27-20-16-19(17-21(28-2)22(20)29-3)23(26)25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18;3-1(4)2(5)6/h4-6,8-9,16-17H,7,10-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZRBKVAMISYLROM-UHFFFAOYSA-N
XLogP2.26
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenoxyethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 27846975
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
(2-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 6422948
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488

Frequently Asked Questions

What is the IUPAC name of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 2927354) is oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(CCCc3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ZRBKVAMISYLROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.C2H2O4/c1-27-20-16-19(17-21(28-2)22(20)29-3)23(26)25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18;3-1(4)2(5)6/h4-6,8-9,16-17H,7,10-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 488.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 2927354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).