6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide

C21H21BrN2O3 — CID 45155004

IUPAC6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc(C(CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N(C)C)cc1
InChIInChI=1S/C21H21BrN2O3/c1-13-4-6-14(7-5-13)17(24(2)3)12-23-21(26)20-11-18(25)16-10-15(22)8-9-19(16)27-20/h4-11,17H,12H2,1-3H3,(H,23,26)
InChIKeyXGOSDESYGGDRHH-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.90
Rot. Bonds5

About 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide

6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide (PubChem CID 45155004) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide
PubChem CID45155004
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc(C(CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N(C)C)cc1
InChIInChI=1S/C21H21BrN2O3/c1-13-4-6-14(7-5-13)17(24(2)3)12-23-21(26)20-11-18(25)16-10-15(22)8-9-19(16)27-20/h4-11,17H,12H2,1-3H3,(H,23,26)
InChIKeyXGOSDESYGGDRHH-UHFFFAOYSA-N
XLogP3.90
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-[(2R)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575980
7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575481
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 45155049
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35575343
6-chloro-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 146052662
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 35576650
6-chloro-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 26834060
6-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-4-oxochromene-2-carboxamide
CID 45155279
6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 45155048
6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
6-ethyl-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-oxochromene-2-carboxamide
CID 35574653
N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 119056801

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide (CID 45155004) is 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide is Cc1ccc(C(CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N(C)C)cc1.
What is the InChIKey of 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is XGOSDESYGGDRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-13-4-6-14(7-5-13)17(24(2)3)12-23-21(26)20-11-18(25)16-10-15(22)8-9-19(16)27-20/h4-11,17H,12H2,1-3H3,(H,23,26).
What are the key properties of 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide?
6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 45155004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).