(4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate

C19H20ClNO2 — CID 167315902

IUPAC(4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate
SMILESCc1ccc(Cl)cc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H20ClNO2/c1-14-7-8-16(20)13-17(14)18(22)23-19(9-11-21-12-10-19)15-5-3-2-4-6-15/h2-8,13,21H,9-12H2,1H3
InChIKeyKGAVHGKFWDUGLU-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.08
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate

(4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate (PubChem CID 167315902) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate
PubChem CID167315902
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate
SMILESCc1ccc(Cl)cc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H20ClNO2/c1-14-7-8-16(20)13-17(14)18(22)23-19(9-11-21-12-10-19)15-5-3-2-4-6-15/h2-8,13,21H,9-12H2,1H3
InChIKeyKGAVHGKFWDUGLU-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate (CID 167315902) is (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate is Cc1ccc(Cl)cc1C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate?
The InChIKey is KGAVHGKFWDUGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-14-7-8-16(20)13-17(14)18(22)23-19(9-11-21-12-10-19)15-5-3-2-4-6-15/h2-8,13,21H,9-12H2,1H3.
What are the key properties of (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate?
(4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate has a molecular weight of 329.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate is sourced from PubChem (CID 167315902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).