N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C22H25N3O4 — CID 53012392

IUPACN,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)CO2
InChIInChI=1S/C22H25N3O4/c1-4-24(5-2)22(28)16-9-10-19-18(12-16)25(21(27)14-29-19)13-20(26)23-17-8-6-7-15(3)11-17/h6-12H,4-5,13-14H2,1-3H3,(H,23,26)
InChIKeyJMKOJPCZOXHJNQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.84
Rot. Bonds6

About N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 53012392) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID53012392
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)CO2
InChIInChI=1S/C22H25N3O4/c1-4-24(5-2)22(28)16-9-10-19-18(12-16)25(21(27)14-29-19)13-20(26)23-17-8-6-7-15(3)11-17/h6-12H,4-5,13-14H2,1-3H3,(H,23,26)
InChIKeyJMKOJPCZOXHJNQ-UHFFFAOYSA-N
XLogP2.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395
N,N-diethyl-3-oxo-4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,4-benzoxazine-6-carboxamide
CID 53023754
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012348
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
N,N-diethyl-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012378
N,N-dimethyl-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 30378601
2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
CID 43817257
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
N-(4-chloro-3-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18773554
4-[2-(2-ethylanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012300

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 53012392) is N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)CO2.
What is the InChIKey of N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is JMKOJPCZOXHJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-24(5-2)22(28)16-9-10-19-18(12-16)25(21(27)14-29-19)13-20(26)23-17-8-6-7-15(3)11-17/h6-12H,4-5,13-14H2,1-3H3,(H,23,26).
What are the key properties of N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53012392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).