3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid

C19H26N2O3 — CID 2051787

IUPAC3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C19H26N2O3/c22-18(14-19(23)24)21-12-10-20(11-13-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2,(H,23,24)
InChIKeyCPYKWDMHGXVDFJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.86
Rot. Bonds4

About 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid

3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 2051787) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
PubChem CID2051787
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C19H26N2O3/c22-18(14-19(23)24)21-12-10-20(11-13-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2,(H,23,24)
InChIKeyCPYKWDMHGXVDFJ-UHFFFAOYSA-N
XLogP2.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
4-(4-cyclohexylphenyl)piperazine-1-carbothioamide
CID 2051783
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
CID 2051794
3-methyl-3-[2-oxo-2-[4-(4-piperidin-1-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123790656
2-(4-cyclohexylphenyl)-1-morpholin-4-ylethanone
CID 110767551
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
1-(2-ethylpiperidin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propane-1,3-dione
CID 108952190
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 119687160
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid (CID 2051787) is 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid is O=C(O)CC(=O)N1CCN(c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is CPYKWDMHGXVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(14-19(23)24)21-12-10-20(11-13-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2,(H,23,24).
What are the key properties of 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 2051787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).