[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid

C25H32N2O7 — CID 2975104

IUPAC[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCc1cc(C)c(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O3.C2H2O4/c1-17-13-18(2)22(19(3)14-17)28-16-21(26)15-24-9-11-25(12-10-24)23(27)20-7-5-4-6-8-20;3-1(4)2(5)6/h4-8,13-14,21,26H,9-12,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySFFHWWDYHNRLFY-UHFFFAOYSA-N
MW472.54 g/mol
LogP1.97
Rot. Bonds6

About [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid

[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid (PubChem CID 2975104) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid
PubChem CID2975104
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCc1cc(C)c(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O3.C2H2O4/c1-17-13-18(2)22(19(3)14-17)28-16-21(26)15-24-9-11-25(12-10-24)23(27)20-7-5-4-6-8-20;3-1(4)2(5)6/h4-8,13-14,21,26H,9-12,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySFFHWWDYHNRLFY-UHFFFAOYSA-N
XLogP1.97
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid (CID 2975104) is [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid is Cc1cc(C)c(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The InChIKey is SFFHWWDYHNRLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.C2H2O4/c1-17-13-18(2)22(19(3)14-17)28-16-21(26)15-24-9-11-25(12-10-24)23(27)20-7-5-4-6-8-20;3-1(4)2(5)6/h4-8,13-14,21,26H,9-12,15-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid has a molecular weight of 472.54 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 2975104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).