3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid

C30H38N2O5 — CID 58347545

IUPAC3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CC(=O)N2CCN(C(=O)c3cccc(OCCC4CCCCC4)c3)CC2)cc1
InChIInChI=1S/C30H38N2O5/c33-28(21-25-11-9-24(10-12-25)13-14-29(34)35)31-16-18-32(19-17-31)30(36)26-7-4-8-27(22-26)37-20-15-23-5-2-1-3-6-23/h4,7-12,22-23H,1-3,5-6,13-21H2,(H,34,35)
InChIKeyBPJGZUOWPRRAOQ-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.58
Rot. Bonds10

About 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid

3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 58347545) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid
PubChem CID58347545
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CC(=O)N2CCN(C(=O)c3cccc(OCCC4CCCCC4)c3)CC2)cc1
InChIInChI=1S/C30H38N2O5/c33-28(21-25-11-9-24(10-12-25)13-14-29(34)35)31-16-18-32(19-17-31)30(36)26-7-4-8-27(22-26)37-20-15-23-5-2-1-3-6-23/h4,7-12,22-23H,1-3,5-6,13-21H2,(H,34,35)
InChIKeyBPJGZUOWPRRAOQ-UHFFFAOYSA-N
XLogP4.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid with MolForge

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Related Compounds

1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-(5-hydroxy-3-pyridinyl)ethanone
CID 58347663
3-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]pyrazine-2-carboxylic acid
CID 58347948
1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 58347743
oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 123342875
[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533244
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532
2-(4-chlorophenyl)-1-[4-(3-propoxybenzoyl)piperazin-1-yl]ethanone
CID 78891079
[4-(3-amino-1,2,4-triazole-4-carbonyl)piperazin-1-yl]-[3-(2-cyclohexylethoxy)phenyl]methanone
CID 24803138
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
3-cyclohexyl-1-[4-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 55915816
4-[3-(2-cyclohexylethoxy)benzoyl]-N-(6-oxo-1H-pyridazin-3-yl)piperazine-1-carboxamide
CID 67313518
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid (CID 58347545) is 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CC(=O)N2CCN(C(=O)c3cccc(OCCC4CCCCC4)c3)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is BPJGZUOWPRRAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c33-28(21-25-11-9-24(10-12-25)13-14-29(34)35)31-16-18-32(19-17-31)30(36)26-7-4-8-27(22-26)37-20-15-23-5-2-1-3-6-23/h4,7-12,22-23H,1-3,5-6,13-21H2,(H,34,35).
What are the key properties of 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid?
3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 506.64 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 58347545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).