(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate

C22H24ClNO3 — CID 167315893

IUPAC(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
SMILESCC(CC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO3/c1-16(21(26)17-7-9-19(23)10-8-17)15-20(25)27-22(11-13-24-14-12-22)18-5-3-2-4-6-18/h2-10,16,24H,11-15H2,1H3
InChIKeyMHEAEXYAJTVRFF-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.37
Rot. Bonds6

About (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate

(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate (PubChem CID 167315893) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
PubChem CID167315893
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
SMILESCC(CC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO3/c1-16(21(26)17-7-9-19(23)10-8-17)15-20(25)27-22(11-13-24-14-12-22)18-5-3-2-4-6-18/h2-10,16,24H,11-15H2,1H3
InChIKeyMHEAEXYAJTVRFF-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate (CID 167315893) is (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate is CC(CC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The InChIKey is MHEAEXYAJTVRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-16(21(26)17-7-9-19(23)10-8-17)15-20(25)27-22(11-13-24-14-12-22)18-5-3-2-4-6-18/h2-10,16,24H,11-15H2,1H3.
What are the key properties of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate has a molecular weight of 385.89 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 167315893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).