2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid

C26H33N2O3+ — CID 78225286

IUPAC2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1
InChIInChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31)/p+1
InChIKeyGLJDWAQYHLAMPV-UHFFFAOYSA-O
MW421.56 g/mol
LogP2.93
Rot. Bonds7

About 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 78225286) has the molecular formula C26H33N2O3+ and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID78225286
Molecular FormulaC26H33N2O3+
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1
InChIInChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31)/p+1
InChIKeyGLJDWAQYHLAMPV-UHFFFAOYSA-O
XLogP2.93
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid (CID 78225286) is 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1.
What is the InChIKey of 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is GLJDWAQYHLAMPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31)/p+1.
What are the key properties of 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 421.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 78225286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).