1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione

C25H31N3O3 — CID 22512971

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)c1C
InChIInChI=1S/C25H31N3O3/c1-18-7-6-9-21(20(18)3)26-13-15-27(16-14-26)24(29)11-12-25(30)28-17-19(2)31-23-10-5-4-8-22(23)28/h4-10,19H,11-17H2,1-3H3
InChIKeyDUMZTTHGSSZPIP-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione (PubChem CID 22512971) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
PubChem CID22512971
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)c1C
InChIInChI=1S/C25H31N3O3/c1-18-7-6-9-21(20(18)3)26-13-15-27(16-14-26)24(29)11-12-25(30)28-17-19(2)31-23-10-5-4-8-22(23)28/h4-10,19H,11-17H2,1-3H3
InChIKeyDUMZTTHGSSZPIP-UHFFFAOYSA-N
XLogP3.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione 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 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione (CID 22512971) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione is Cc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The InChIKey is DUMZTTHGSSZPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-7-6-9-21(20(18)3)26-13-15-27(16-14-26)24(29)11-12-25(30)28-17-19(2)31-23-10-5-4-8-22(23)28/h4-10,19H,11-17H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione has a molecular weight of 421.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione is sourced from PubChem (CID 22512971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).