3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid

C26H31NO5 — CID 22613227

IUPAC3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid
SMILESCC(C)Oc1c(CN2CCCCC2)cc(Cc2ccccc2)cc1C(C=O)C(=O)C(=O)O
InChIInChI=1S/C26H31NO5/c1-18(2)32-25-21(16-27-11-7-4-8-12-27)14-20(13-19-9-5-3-6-10-19)15-22(25)23(17-28)24(29)26(30)31/h3,5-6,9-10,14-15,17-18,23H,4,7-8,11-13,16H2,1-2H3,(H,30,31)
InChIKeyQEOIHHQNKYEVEB-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.99
Rot. Bonds10

About 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid

3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid (PubChem CID 22613227) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid
PubChem CID22613227
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid
SMILESCC(C)Oc1c(CN2CCCCC2)cc(Cc2ccccc2)cc1C(C=O)C(=O)C(=O)O
InChIInChI=1S/C26H31NO5/c1-18(2)32-25-21(16-27-11-7-4-8-12-27)14-20(13-19-9-5-3-6-10-19)15-22(25)23(17-28)24(29)26(30)31/h3,5-6,9-10,14-15,17-18,23H,4,7-8,11-13,16H2,1-2H3,(H,30,31)
InChIKeyQEOIHHQNKYEVEB-UHFFFAOYSA-N
XLogP3.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dibenzyl-6-[1-[2-(piperidin-1-ylmethyl)phenyl]phosphanylethyl]phenol
CID 163640495
3-(2-benzylphenyl)-2-oxobutanoic acid
CID 70588375
2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043452
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 171396270
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
CID 20840153
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
2-phenoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51237843
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid (CID 22613227) is 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid is CC(C)Oc1c(CN2CCCCC2)cc(Cc2ccccc2)cc1C(C=O)C(=O)C(=O)O.
What is the InChIKey of 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid?
The InChIKey is QEOIHHQNKYEVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-18(2)32-25-21(16-27-11-7-4-8-12-27)14-20(13-19-9-5-3-6-10-19)15-22(25)23(17-28)24(29)26(30)31/h3,5-6,9-10,14-15,17-18,23H,4,7-8,11-13,16H2,1-2H3,(H,30,31).
What are the key properties of 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid?
3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid has a molecular weight of 437.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzyl-3-(piperidin-1-ylmethyl)-2-propan-2-yloxyphenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).