N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H19Cl2N3O4 — CID 31183028

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H19Cl2N3O4/c1-24(11-18(26)23-13-6-7-14(21)15(22)10-13)19(27)8-9-25-16-4-2-3-5-17(16)29-12-20(25)28/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyQBIZDTVRLKUYBZ-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 31183028) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID31183028
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H19Cl2N3O4/c1-24(11-18(26)23-13-6-7-14(21)15(22)10-13)19(27)8-9-25-16-4-2-3-5-17(16)29-12-20(25)28/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyQBIZDTVRLKUYBZ-UHFFFAOYSA-N
XLogP3.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
N-(5-acetamido-2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46463428
N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285532
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17446472
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47042157
N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9210916
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 31183028) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is QBIZDTVRLKUYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-24(11-18(26)23-13-6-7-14(21)15(22)10-13)19(27)8-9-25-16-4-2-3-5-17(16)29-12-20(25)28/h2-7,10H,8-9,11-12H2,1H3,(H,23,26).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 436.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 31183028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).