(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide

C21H23BrN2O4 — CID 52801470

IUPAC(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@H](C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C)C2
InChIInChI=1S/C21H23BrN2O4/c1-13-8-16(22)5-7-18(13)23-20(25)11-24(2)21(26)15-9-14-4-6-17(27-3)10-19(14)28-12-15/h4-8,10,15H,9,11-12H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyWYKWZGLIRWOYFY-OAHLLOKOSA-N
MW447.33 g/mol
LogP3.41
Rot. Bonds5

About (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 52801470) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID52801470
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@H](C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C)C2
InChIInChI=1S/C21H23BrN2O4/c1-13-8-16(22)5-7-18(13)23-20(25)11-24(2)21(26)15-9-14-4-6-17(27-3)10-19(14)28-12-15/h4-8,10,15H,9,11-12H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyWYKWZGLIRWOYFY-OAHLLOKOSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetic acid
CID 125153337
(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 97324496
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974436
N-(4-bromo-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675882
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
(3R)-7-methoxy-N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050038
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119684849
(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 96548155
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
(3S)-N-(4-bromo-2-fluorophenyl)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713276

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (CID 52801470) is (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)OC[C@H](C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C)C2.
What is the InChIKey of (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WYKWZGLIRWOYFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-13-8-16(22)5-7-18(13)23-20(25)11-24(2)21(26)15-9-14-4-6-17(27-3)10-19(14)28-12-15/h4-8,10,15H,9,11-12H2,1-3H3,(H,23,25)/t15-/m1/s1.
What are the key properties of (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 52801470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).