1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone

C20H22ClN3O2 — CID 95055974

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone
SMILESO=C(C[C@H]1COc2ccccc2N1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-15-4-3-5-17(12-15)23-8-10-24(11-9-23)20(25)13-16-14-26-19-7-2-1-6-18(19)22-16/h1-7,12,16,22H,8-11,13-14H2/t16-/m0/s1
InChIKeyJOEMCAUUBUEKIM-INIZCTEOSA-N
MW371.87 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone (PubChem CID 95055974) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone
PubChem CID95055974
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone
SMILESO=C(C[C@H]1COc2ccccc2N1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-15-4-3-5-17(12-15)23-8-10-24(11-9-23)20(25)13-16-14-26-19-7-2-1-6-18(19)22-16/h1-7,12,16,22H,8-11,13-14H2/t16-/m0/s1
InChIKeyJOEMCAUUBUEKIM-INIZCTEOSA-N
XLogP3.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)ethanone
CID 53034118
7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338890
8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338900
(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9208409
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
N-tert-butyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113166120
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone (CID 95055974) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone is O=C(C[C@H]1COc2ccccc2N1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone?
The InChIKey is JOEMCAUUBUEKIM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-15-4-3-5-17(12-15)23-8-10-24(11-9-23)20(25)13-16-14-26-19-7-2-1-6-18(19)22-16/h1-7,12,16,22H,8-11,13-14H2/t16-/m0/s1.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone has a molecular weight of 371.87 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone is sourced from PubChem (CID 95055974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).