4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide

C24H28N2O5 — CID 42846807

IUPAC4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC(C)C)C(=O)CO3)c1
InChIInChI=1S/C24H28N2O5/c1-16(2)25-23(28)8-5-11-26-20-13-18(9-10-22(20)31-15-24(26)29)21(27)14-30-19-7-4-6-17(3)12-19/h4,6-7,9-10,12-13,16H,5,8,11,14-15H2,1-3H3,(H,25,28)
InChIKeyJWXRDOYMVIYBOB-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.29
Rot. Bonds9

About 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide

4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide (PubChem CID 42846807) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
PubChem CID42846807
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC(C)C)C(=O)CO3)c1
InChIInChI=1S/C24H28N2O5/c1-16(2)25-23(28)8-5-11-26-20-13-18(9-10-22(20)31-15-24(26)29)21(27)14-30-19-7-4-6-17(3)12-19/h4,6-7,9-10,12-13,16H,5,8,11,14-15H2,1-3H3,(H,25,28)
InChIKeyJWXRDOYMVIYBOB-UHFFFAOYSA-N
XLogP3.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846775
4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846779
4-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846769
6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
CID 42846812
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
CID 42846811
N-cyclohexyl-4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 46035371
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-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857
5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
6-[2-(3-methoxyphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46035150

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide?
The IUPAC name of 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide (CID 42846807) is 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide is Cc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC(C)C)C(=O)CO3)c1.
What is the InChIKey of 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide?
The InChIKey is JWXRDOYMVIYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16(2)25-23(28)8-5-11-26-20-13-18(9-10-22(20)31-15-24(26)29)21(27)14-30-19-7-4-6-17(3)12-19/h4,6-7,9-10,12-13,16H,5,8,11,14-15H2,1-3H3,(H,25,28).
What are the key properties of 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide?
4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide has a molecular weight of 424.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 42846807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).