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

C26H31N3O5 — CID 42846812

IUPAC6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCN(C)CC2)C(=O)CO3)c1
InChIInChI=1S/C26H31N3O5/c1-19-5-3-6-21(15-19)33-17-23(30)20-8-9-24-22(16-20)29(26(32)18-34-24)10-4-7-25(31)28-13-11-27(2)12-14-28/h3,5-6,8-9,15-16H,4,7,10-14,17-18H2,1-2H3
InChIKeyHXBLACBCEQVYQZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.54
Rot. Bonds8

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

6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one (PubChem CID 42846812) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
PubChem CID42846812
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCN(C)CC2)C(=O)CO3)c1
InChIInChI=1S/C26H31N3O5/c1-19-5-3-6-21(15-19)33-17-23(30)20-8-9-24-22(16-20)29(26(32)18-34-24)10-4-7-25(31)28-13-11-27(2)12-14-28/h3,5-6,8-9,15-16H,4,7,10-14,17-18H2,1-2H3
InChIKeyHXBLACBCEQVYQZ-UHFFFAOYSA-N
XLogP2.54
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-(3-methoxyphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46035150
ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
CID 42846811
4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846807
6-[2-(2-fluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46155321
4-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846775
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846779
6-[2-(2,4-difluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 42846792
N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42846833
4-(2-morpholin-4-yl-2-oxoethyl)-6-(2-phenoxyacetyl)-1,4-benzoxazin-3-one
CID 42847189
4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one (CID 42846812) is 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one is Cc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCN(C)CC2)C(=O)CO3)c1.
What is the InChIKey of 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one?
The InChIKey is HXBLACBCEQVYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-19-5-3-6-21(15-19)33-17-23(30)20-8-9-24-22(16-20)29(26(32)18-34-24)10-4-7-25(31)28-13-11-27(2)12-14-28/h3,5-6,8-9,15-16H,4,7,10-14,17-18H2,1-2H3.
What are the key properties of 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one?
6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one has a molecular weight of 465.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42846812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).