N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C20H20ClN3O4 — CID 56562070

IUPACN-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC(=O)Nc1ccc(Cl)cc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C20H20ClN3O4/c1-13(25)22-15-7-6-14(21)12-16(15)23-19(26)8-9-20(27)24-10-11-28-18-5-3-2-4-17(18)24/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyRBVMQDZUMBCGNL-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.44
Rot. Bonds5

About N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 56562070) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID56562070
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC(=O)Nc1ccc(Cl)cc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C20H20ClN3O4/c1-13(25)22-15-7-6-14(21)12-16(15)23-19(26)8-9-20(27)24-10-11-28-18-5-3-2-4-17(18)24/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyRBVMQDZUMBCGNL-UHFFFAOYSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 56582738
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
CID 56583111
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxydibenzofuran-3-yl)-4-oxobutanamide
CID 56559845
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 56563066

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 56562070) is N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC(=O)Nc1ccc(Cl)cc1NC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is RBVMQDZUMBCGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-13(25)22-15-7-6-14(21)12-16(15)23-19(26)8-9-20(27)24-10-11-28-18-5-3-2-4-17(18)24/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 401.85 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56562070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).