(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H20BrN3O3 — CID 25328871

IUPAC(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2O1
InChIInChI=1S/C19H20BrN3O3/c1-12-9-13(7-8-14(12)20)22-18(24)11-23-10-17(19(25)21-2)26-16-6-4-3-5-15(16)23/h3-9,17H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyJGAMDUKVZIRMJN-QGZVFWFLSA-N
MW418.29 g/mol
LogP2.71
Rot. Bonds4

About (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25328871) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25328871
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2O1
InChIInChI=1S/C19H20BrN3O3/c1-12-9-13(7-8-14(12)20)22-18(24)11-23-10-17(19(25)21-2)26-16-6-4-3-5-15(16)23/h3-9,17H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyJGAMDUKVZIRMJN-QGZVFWFLSA-N
XLogP2.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17488338
4-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17493504
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17487053
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17447401
(2R)-4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25360259
4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 86876485
(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491629
N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide
CID 18288660
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610
(2R)-4-[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 11926238

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25328871) is (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JGAMDUKVZIRMJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12-9-13(7-8-14(12)20)22-18(24)11-23-10-17(19(25)21-2)26-16-6-4-3-5-15(16)23/h3-9,17H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25328871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).