6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

C26H31N3O5 — CID 42846446

IUPAC6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)N2CCN(C)CC2)C(=O)CO3)c(C)c1
InChIInChI=1S/C26H31N3O5/c1-17-5-7-23(18(2)13-17)33-15-22(30)20-6-8-24-21(14-20)29(25(31)16-34-24)19(3)26(32)28-11-9-27(4)10-12-28/h5-8,13-14,19H,9-12,15-16H2,1-4H3
InChIKeyAIVPDMBIJBERKF-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.45
Rot. Bonds6

About 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (PubChem CID 42846446) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
PubChem CID42846446
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)N2CCN(C)CC2)C(=O)CO3)c(C)c1
InChIInChI=1S/C26H31N3O5/c1-17-5-7-23(18(2)13-17)33-15-22(30)20-6-8-24-21(14-20)29(25(31)16-34-24)19(3)26(32)28-11-9-27(4)10-12-28/h5-8,13-14,19H,9-12,15-16H2,1-4H3
InChIKeyAIVPDMBIJBERKF-UHFFFAOYSA-N
XLogP2.45
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(2,5-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846503
6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
CID 93319359
(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 93319098
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319465
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
6-[2-(3-methoxyphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
CID 46034592
6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319537
(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319066
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93319276

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (CID 42846446) is 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is Cc1ccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)N2CCN(C)CC2)C(=O)CO3)c(C)c1.
What is the InChIKey of 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The InChIKey is AIVPDMBIJBERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-5-7-23(18(2)13-17)33-15-22(30)20-6-8-24-21(14-20)29(25(31)16-34-24)19(3)26(32)28-11-9-27(4)10-12-28/h5-8,13-14,19H,9-12,15-16H2,1-4H3.
What are the key properties of 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one has a molecular weight of 465.55 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42846446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).