N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C20H21N3O5 — CID 9426452

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-23(12-18(24)21-13-7-9-14(27-2)10-8-13)19(25)11-17-20(26)22-15-5-3-4-6-16(15)28-17/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,26)/t17-/m0/s1
InChIKeyDADZBWLTJQSXIS-KRWDZBQOSA-N
MW383.40 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 9426452) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID9426452
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H21N3O5/c1-23(12-18(24)21-13-7-9-14(27-2)10-8-13)19(25)11-17-20(26)22-15-5-3-4-6-16(15)28-17/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,26)/t17-/m0/s1
InChIKeyDADZBWLTJQSXIS-KRWDZBQOSA-N
XLogP1.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 9186555
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40642850
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CID 8538927
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9474071
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 41067208
2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 120538087
2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 50808403
2-cyclopentyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 9438651
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-1-pyridinyl)acetamide
CID 8620936
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
2-[[2-(4-methoxyphenoxy)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 9426452) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is COc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is DADZBWLTJQSXIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-23(12-18(24)21-13-7-9-14(27-2)10-8-13)19(25)11-17-20(26)22-15-5-3-4-6-16(15)28-17/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,26)/t17-/m0/s1.
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 383.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 9426452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).