5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid

C22H26N2O3 — CID 661389

IUPAC5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H26N2O3/c25-20(12-7-13-21(26)27)23-14-16-24(17-15-23)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,22H,7,12-17H2,(H,26,27)
InChIKeyIQOBXVCYTLTYJR-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.18
Rot. Bonds7

About 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid

5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 661389) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID661389
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H26N2O3/c25-20(12-7-13-21(26)27)23-14-16-24(17-15-23)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,22H,7,12-17H2,(H,26,27)
InChIKeyIQOBXVCYTLTYJR-UHFFFAOYSA-N
XLogP3.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid (CID 661389) is 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is IQOBXVCYTLTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(12-7-13-21(26)27)23-14-16-24(17-15-23)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,22H,7,12-17H2,(H,26,27).
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid?
5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 661389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).