[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate

C26H32N2O5 — CID 108927434

IUPAC[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CCCOc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C26H32N2O5/c1-18-7-4-8-19(2)25(18)32-16-6-11-24(30)27-22-12-14-28(15-13-22)26(31)21-9-5-10-23(17-21)33-20(3)29/h4-5,7-10,17,22H,6,11-16H2,1-3H3,(H,27,30)
InChIKeyVORGYCNQYRPMJZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.81
Rot. Bonds8

About [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927434) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927434
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CCCOc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C26H32N2O5/c1-18-7-4-8-19(2)25(18)32-16-6-11-24(30)27-22-12-14-28(15-13-22)26(31)21-9-5-10-23(17-21)33-20(3)29/h4-5,7-10,17,22H,6,11-16H2,1-3H3,(H,27,30)
InChIKeyVORGYCNQYRPMJZ-UHFFFAOYSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108563337
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108553531
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-(2-methylphenoxy)butanamide
CID 108553786
[3-[4-[[2-(4-propylphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108553048
[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108556647
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
4-(2,6-dimethylphenoxy)-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 108553492
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108561132
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate (CID 108927434) is [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CCCOc3c(C)cccc3C)CC2)c1.
What is the InChIKey of [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is VORGYCNQYRPMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18-7-4-8-19(2)25(18)32-16-6-11-24(30)27-22-12-14-28(15-13-22)26(31)21-9-5-10-23(17-21)33-20(3)29/h4-5,7-10,17,22H,6,11-16H2,1-3H3,(H,27,30).
What are the key properties of [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 452.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).