(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide

C29H30N2O5 — CID 93319098

IUPAC(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)N[C@@H](C)c2ccccc2)C(=O)CO3)c(C)c1
InChIInChI=1S/C29H30N2O5/c1-18-10-12-26(19(2)14-18)35-16-25(32)23-11-13-27-24(15-23)31(28(33)17-36-27)21(4)29(34)30-20(3)22-8-6-5-7-9-22/h5-15,20-21H,16-17H2,1-4H3,(H,30,34)/t20-,21+/m0/s1
InChIKeyDWECWZJPCAYMFY-LEWJYISDSA-N
MW486.57 g/mol
LogP4.56
Rot. Bonds8

About (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide

(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 93319098) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID93319098
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)N[C@@H](C)c2ccccc2)C(=O)CO3)c(C)c1
InChIInChI=1S/C29H30N2O5/c1-18-10-12-26(19(2)14-18)35-16-25(32)23-11-13-27-24(15-23)31(28(33)17-36-27)21(4)29(34)30-20(3)22-8-6-5-7-9-22/h5-15,20-21H,16-17H2,1-4H3,(H,30,34)/t20-,21+/m0/s1
InChIKeyDWECWZJPCAYMFY-LEWJYISDSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319066
(2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319270
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
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
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319278
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034544
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034732
6-[2-(2,5-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846503
(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 (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide (CID 93319098) is (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)N[C@@H](C)c2ccccc2)C(=O)CO3)c(C)c1.
What is the InChIKey of (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is DWECWZJPCAYMFY-LEWJYISDSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-18-10-12-26(19(2)14-18)35-16-25(32)23-11-13-27-24(15-23)31(28(33)17-36-27)21(4)29(34)30-20(3)22-8-6-5-7-9-22/h5-15,20-21H,16-17H2,1-4H3,(H,30,34)/t20-,21+/m0/s1.
What are the key properties of (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 486.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 93319098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).