N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C22H27N3O3 — CID 39059166

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2CC(=O)Oc3ccc(C)cc32)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-5-24(6-2)17-8-9-18(16(4)12-17)23-21(26)13-25-14-22(27)28-20-10-7-15(3)11-19(20)25/h7-12H,5-6,13-14H2,1-4H3,(H,23,26)
InChIKeyFCLUSKFMCSYNIH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.51
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39059166) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39059166
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2CC(=O)Oc3ccc(C)cc32)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-5-24(6-2)17-8-9-18(16(4)12-17)23-21(26)13-25-14-22(27)28-20-10-7-15(3)11-19(20)25/h7-12H,5-6,13-14H2,1-4H3,(H,23,26)
InChIKeyFCLUSKFMCSYNIH-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059067
N-[4-(dimethylamino)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059321
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39059327
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 44753800
2-hydroxy-4-[[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39069910
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059094
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367238

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39059166) is N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is CCN(CC)c1ccc(NC(=O)CN2CC(=O)Oc3ccc(C)cc32)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is FCLUSKFMCSYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-5-24(6-2)17-8-9-18(16(4)12-17)23-21(26)13-25-14-22(27)28-20-10-7-15(3)11-19(20)25/h7-12H,5-6,13-14H2,1-4H3,(H,23,26).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39059166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).