[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate

C25H29ClN2O4 — CID 67300181

IUPAC[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C25H29ClN2O4/c1-16(2)23(27-24(30)20-5-4-6-22(15-20)32-17(3)29)25(31)28-13-11-19(12-14-28)18-7-9-21(26)10-8-18/h4-10,15-16,19,23H,11-14H2,1-3H3,(H,27,30)
InChIKeyRYOCGWFLBJXXKN-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.43
Rot. Bonds6

About [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate

[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate (PubChem CID 67300181) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
PubChem CID67300181
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C25H29ClN2O4/c1-16(2)23(27-24(30)20-5-4-6-22(15-20)32-17(3)29)25(31)28-13-11-19(12-14-28)18-7-9-21(26)10-8-18/h4-10,15-16,19,23H,11-14H2,1-3H3,(H,27,30)
InChIKeyRYOCGWFLBJXXKN-UHFFFAOYSA-N
XLogP4.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate 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

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24758633
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 143524766
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4,6-trimethylbenzamide;methane
CID 158727235
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
CID 163737853
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
CID 163915038
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid
CID 68850355

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate (CID 67300181) is [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)c1.
What is the InChIKey of [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is RYOCGWFLBJXXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-16(2)23(27-24(30)20-5-4-6-22(15-20)32-17(3)29)25(31)28-13-11-19(12-14-28)18-7-9-21(26)10-8-18/h4-10,15-16,19,23H,11-14H2,1-3H3,(H,27,30).
What are the key properties of [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate?
[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 456.97 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 67300181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).