(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

C20H21BrN2O4 — CID 31154259

IUPAC(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOc1cc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc2c1O[C@@H](C)C2
InChIInChI=1S/C20H21BrN2O4/c1-11-6-15(21)4-5-16(11)23-18(24)10-22-20(25)14-8-13-7-12(2)27-19(13)17(9-14)26-3/h4-6,8-9,12H,7,10H2,1-3H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyILHFZKOLSHJEKY-LBPRGKRZSA-N
MW433.30 g/mol
LogP3.46
Rot. Bonds5

About (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 31154259) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID31154259
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOc1cc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc2c1O[C@@H](C)C2
InChIInChI=1S/C20H21BrN2O4/c1-11-6-15(21)4-5-16(11)23-18(24)10-22-20(25)14-8-13-7-12(2)27-19(13)17(9-14)26-3/h4-6,8-9,12H,7,10H2,1-3H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyILHFZKOLSHJEKY-LBPRGKRZSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-7-methoxy-N-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 9453568
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78867316
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 27739745
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(methoxymethyl)benzamide
CID 17439988
2-(5-acetyl-2-methoxyphenyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]acetamide
CID 30867221
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 38536880
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-4-propoxybenzamide
CID 26071019
2-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-methoxybenzamide
CID 27781318
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
3-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 18135661
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopentene-1-carboxamide
CID 71918952
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 31154259) is (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide is COc1cc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc2c1O[C@@H](C)C2.
What is the InChIKey of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is ILHFZKOLSHJEKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-11-6-15(21)4-5-16(11)23-18(24)10-22-20(25)14-8-13-7-12(2)27-19(13)17(9-14)26-3/h4-6,8-9,12H,7,10H2,1-3H3,(H,22,25)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 31154259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).