[4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid

C30H34N2O7 — CID 2977648

IUPAC[4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCOCCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2O3.C2H2O4/c31-28(25-9-5-2-6-10-25)26-11-13-27(14-12-26)33-22-21-32-20-19-29-15-17-30(18-16-29)23-24-7-3-1-4-8-24;3-1(4)2(5)6/h1-14H,15-23H2;(H,3,4)(H,5,6)
InChIKeyIAPPTLMEDJOYAP-UHFFFAOYSA-N
MW534.61 g/mol
LogP3.29
Rot. Bonds11

About [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid

[4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid (PubChem CID 2977648) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid
PubChem CID2977648
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name[4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCOCCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2O3.C2H2O4/c31-28(25-9-5-2-6-10-25)26-11-13-27(14-12-26)33-22-21-32-20-19-29-15-17-30(18-16-29)23-24-7-3-1-4-8-24;3-1(4)2(5)6/h1-14H,15-23H2;(H,3,4)(H,5,6)
InChIKeyIAPPTLMEDJOYAP-UHFFFAOYSA-N
XLogP3.29
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid (CID 2977648) is [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCOCCN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid?
The InChIKey is IAPPTLMEDJOYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3.C2H2O4/c31-28(25-9-5-2-6-10-25)26-11-13-27(14-12-26)33-22-21-32-20-19-29-15-17-30(18-16-29)23-24-7-3-1-4-8-24;3-1(4)2(5)6/h1-14H,15-23H2;(H,3,4)(H,5,6).
What are the key properties of [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid?
[4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid has a molecular weight of 534.61 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]ethoxy]phenyl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 2977648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).