3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid

C28H36N2O5 — CID 142651180

IUPAC3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid
SMILESCCC(CC)(CC(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(C(=O)O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C28H36N2O5/c1-5-28(6-2,25(27(33)34)26(32)30-17-15-29(3)16-18-30)19-24(31)22-9-7-20(8-10-22)21-11-13-23(35-4)14-12-21/h7-14,25H,5-6,15-19H2,1-4H3,(H,33,34)
InChIKeyQOKRWHCEZXVAOD-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.22
Rot. Bonds10

About 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid

3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid (PubChem CID 142651180) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid
PubChem CID142651180
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid
SMILESCCC(CC)(CC(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(C(=O)O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C28H36N2O5/c1-5-28(6-2,25(27(33)34)26(32)30-17-15-29(3)16-18-30)19-24(31)22-9-7-20(8-10-22)21-11-13-23(35-4)14-12-21/h7-14,25H,5-6,15-19H2,1-4H3,(H,33,34)
InChIKeyQOKRWHCEZXVAOD-UHFFFAOYSA-N
XLogP4.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9457333
4-methoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 110287010
[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 53147777
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
4-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 4605350
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110359021
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014
2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81368251
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid?
The IUPAC name of 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid (CID 142651180) is 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid.
What is the SMILES notation for 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid?
The canonical SMILES for 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid is CCC(CC)(CC(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(C(=O)O)C(=O)N1CCN(C)CC1.
What is the InChIKey of 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid?
The InChIKey is QOKRWHCEZXVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-28(6-2,25(27(33)34)26(32)30-17-15-29(3)16-18-30)19-24(31)22-9-7-20(8-10-22)21-11-13-23(35-4)14-12-21/h7-14,25H,5-6,15-19H2,1-4H3,(H,33,34).
What are the key properties of 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid?
3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid is sourced from PubChem (CID 142651180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).