[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate

C25H30N2O5 — CID 108927064

IUPAC[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)COc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C25H30N2O5/c1-17-7-8-23(18(2)13-17)31-16-24(29)26-15-20-9-11-27(12-10-20)25(30)21-5-4-6-22(14-21)32-19(3)28/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,26,29)
InChIKeyMALOWQIAZSDVKY-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.28
Rot. Bonds7

About [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927064) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927064
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)COc3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C25H30N2O5/c1-17-7-8-23(18(2)13-17)31-16-24(29)26-15-20-9-11-27(12-10-20)25(30)21-5-4-6-22(14-21)32-19(3)28/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,26,29)
InChIKeyMALOWQIAZSDVKY-UHFFFAOYSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.28
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-ethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927224
[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927094
[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-[[3-(2-fluorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927294
[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-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
2-(4-chloro-3,5-dimethylphenoxy)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 108935285
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-(3,4-dimethylphenoxy)acetamide
CID 108935291
[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108556647
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (CID 108927064) is [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)COc3ccc(C)cc3C)CC2)c1.
What is the InChIKey of [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is MALOWQIAZSDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17-7-8-23(18(2)13-17)31-16-24(29)26-15-20-9-11-27(12-10-20)25(30)21-5-4-6-22(14-21)32-19(3)28/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,26,29).
What are the key properties of [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 438.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).