[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate

C26H30N2O5 — CID 108927094

IUPAC[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)CCC(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C26H30N2O5/c1-18-6-8-21(9-7-18)24(30)10-11-25(31)27-17-20-12-14-28(15-13-20)26(32)22-4-3-5-23(16-22)33-19(2)29/h3-9,16,20H,10-15,17H2,1-2H3,(H,27,31)
InChIKeyMZPYJZILABLIJQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.55
Rot. Bonds8

About [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927094) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927094
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)CCC(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C26H30N2O5/c1-18-6-8-21(9-7-18)24(30)10-11-25(31)27-17-20-12-14-28(15-13-20)26(32)22-4-3-5-23(16-22)33-19(2)29/h3-9,16,20H,10-15,17H2,1-2H3,(H,27,31)
InChIKeyMZPYJZILABLIJQ-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927064
[3-[4-[[3-(2-fluorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927294
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927030
[3-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927286
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927382
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242
[3-[4-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927224
[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927338
[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927328
[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927074

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (CID 108927094) is [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)CCC(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is MZPYJZILABLIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-18-6-8-21(9-7-18)24(30)10-11-25(31)27-17-20-12-14-28(15-13-20)26(32)22-4-3-5-23(16-22)33-19(2)29/h3-9,16,20H,10-15,17H2,1-2H3,(H,27,31).
What are the key properties of [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 450.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).