6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one

C19H20ClN3O2 — CID 60526715

IUPAC6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)C(c2ccccc2)C1
InChIInChI=1S/C19H20ClN3O2/c1-21-9-10-22(17(12-21)14-5-3-2-4-6-14)13-23-16-8-7-15(20)11-18(16)25-19(23)24/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyDUXNTKRNEJIFEQ-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.19
Rot. Bonds3

About 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one

6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 60526715) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID60526715
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)C(c2ccccc2)C1
InChIInChI=1S/C19H20ClN3O2/c1-21-9-10-22(17(12-21)14-5-3-2-4-6-14)13-23-16-8-7-15(20)11-18(16)25-19(23)24/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyDUXNTKRNEJIFEQ-UHFFFAOYSA-N
XLogP3.19
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one 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 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one (CID 60526715) is 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one is CN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)C(c2ccccc2)C1.
What is the InChIKey of 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is DUXNTKRNEJIFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-21-9-10-22(17(12-21)14-5-3-2-4-6-14)13-23-16-8-7-15(20)11-18(16)25-19(23)24/h2-8,11,17H,9-10,12-13H2,1H3.
What are the key properties of 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 357.84 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 60526715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).