4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide

C23H27N3O4 — CID 56563123

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CCC(=O)N2CCOc3ccccc32)c(C)c1
InChIInChI=1S/C23H27N3O4/c1-15-12-16(2)23(17(3)13-15)25-21(28)14-24-20(27)8-9-22(29)26-10-11-30-19-7-5-4-6-18(19)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyOXIGAONHBITENF-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.87
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (PubChem CID 56563123) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
PubChem CID56563123
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CCC(=O)N2CCOc3ccccc32)c(C)c1
InChIInChI=1S/C23H27N3O4/c1-15-12-16(2)23(17(3)13-15)25-21(28)14-24-20(27)8-9-22(29)26-10-11-30-19-7-5-4-6-18(19)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyOXIGAONHBITENF-UHFFFAOYSA-N
XLogP2.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide 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

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56565913
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56562872
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (CID 56563123) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is Cc1cc(C)c(NC(=O)CNC(=O)CCC(=O)N2CCOc3ccccc32)c(C)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The InChIKey is OXIGAONHBITENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-12-16(2)23(17(3)13-15)25-21(28)14-24-20(27)8-9-22(29)26-10-11-30-19-7-5-4-6-18(19)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide has a molecular weight of 409.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is sourced from PubChem (CID 56563123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).