[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate

C26H32N2O4 — CID 108927152

IUPAC[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C26H32N2O4/c1-18(29)32-23-7-5-6-21(16-23)25(31)28-14-12-19(13-15-28)17-27-24(30)20-8-10-22(11-9-20)26(2,3)4/h5-11,16,19H,12-15,17H2,1-4H3,(H,27,30)
InChIKeyZHBHLDCMACDYEH-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.19
Rot. Bonds5

About [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927152) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927152
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C26H32N2O4/c1-18(29)32-23-7-5-6-21(16-23)25(31)28-14-12-19(13-15-28)17-27-24(30)20-8-10-22(11-9-20)26(2,3)4/h5-11,16,19H,12-15,17H2,1-4H3,(H,27,30)
InChIKeyZHBHLDCMACDYEH-UHFFFAOYSA-N
XLogP4.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[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-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927074
[3-[[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927073
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927015
[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927382
[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927094
[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927383
[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927377

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate (CID 108927152) is [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1.
What is the InChIKey of [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is ZHBHLDCMACDYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(29)32-23-7-5-6-21(16-23)25(31)28-14-12-19(13-15-28)17-27-24(30)20-8-10-22(11-9-20)26(2,3)4/h5-11,16,19H,12-15,17H2,1-4H3,(H,27,30).
What are the key properties of [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 436.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).