2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one

C23H27N3O3 — CID 110383358

IUPAC2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCc1cccc(N2CCN(C(=O)CC3Oc4ccccc4N(C)C3=O)CC2)c1C
InChIInChI=1S/C23H27N3O3/c1-16-7-6-9-18(17(16)2)25-11-13-26(14-12-25)22(27)15-21-23(28)24(3)19-8-4-5-10-20(19)29-21/h4-10,21H,11-15H2,1-3H3
InChIKeyVSCLBKYCHBVZOB-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.77
Rot. Bonds3

About 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one

2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 110383358) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID110383358
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCc1cccc(N2CCN(C(=O)CC3Oc4ccccc4N(C)C3=O)CC2)c1C
InChIInChI=1S/C23H27N3O3/c1-16-7-6-9-18(17(16)2)25-11-13-26(14-12-25)22(27)15-21-23(28)24(3)19-8-4-5-10-20(19)29-21/h4-10,21H,11-15H2,1-3H3
InChIKeyVSCLBKYCHBVZOB-UHFFFAOYSA-N
XLogP2.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 110854402
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-2-ylethanone
CID 119828406
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402
4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]piperazine-1-carbaldehyde
CID 108995753
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one (CID 110383358) is 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one is Cc1cccc(N2CCN(C(=O)CC3Oc4ccccc4N(C)C3=O)CC2)c1C.
What is the InChIKey of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is VSCLBKYCHBVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-7-6-9-18(17(16)2)25-11-13-26(14-12-25)22(27)15-21-23(28)24(3)19-8-4-5-10-20(19)29-21/h4-10,21H,11-15H2,1-3H3.
What are the key properties of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one?
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 110383358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).