N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C20H19BrN2O4 — CID 55358713

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H19BrN2O4/c1-12-9-14(21)7-8-16(12)23-17(24)11-22-19(26)20(2)10-13-5-3-4-6-15(13)18(25)27-20/h3-9H,10-11H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyIJJRHJNPXOTUPO-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.98
Rot. Bonds4

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55358713) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55358713
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H19BrN2O4/c1-12-9-14(21)7-8-16(12)23-17(24)11-22-19(26)20(2)10-13-5-3-4-6-15(13)18(25)27-20/h3-9H,10-11H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyIJJRHJNPXOTUPO-UHFFFAOYSA-N
XLogP2.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108591
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide
CID 8897041
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N-(4-bromo-2-methylphenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864015
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55396912
N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902837

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55358713) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is IJJRHJNPXOTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-12-9-14(21)7-8-16(12)23-17(24)11-22-19(26)20(2)10-13-5-3-4-6-15(13)18(25)27-20/h3-9H,10-11H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55358713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).