7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide

C24H27BrN2O3 — CID 35575481

IUPAC7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1cc(=O)c2ccc(Br)cc2o1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27BrN2O3/c1-24(2,3)16-8-6-15(7-9-16)19(27(4)5)14-26-23(29)22-13-20(28)18-11-10-17(25)12-21(18)30-22/h6-13,19H,14H2,1-5H3,(H,26,29)/t19-/m1/s1
InChIKeySBCJYQHFFGBGAZ-LJQANCHMSA-N
MW471.40 g/mol
LogP4.89
Rot. Bonds5

About 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide

7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide (PubChem CID 35575481) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
PubChem CID35575481
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1cc(=O)c2ccc(Br)cc2o1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27BrN2O3/c1-24(2,3)16-8-6-15(7-9-16)19(27(4)5)14-26-23(29)22-13-20(28)18-11-10-17(25)12-21(18)30-22/h6-13,19H,14H2,1-5H3,(H,26,29)/t19-/m1/s1
InChIKeySBCJYQHFFGBGAZ-LJQANCHMSA-N
XLogP4.89
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.89
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
6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 45155048
6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 45155004
7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 52988347
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35575343
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 45155049
N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 119056801
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 35576650
7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575759
N-[2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751397
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
CID 35575728

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide (CID 35575481) is 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide is CN(C)[C@H](CNC(=O)c1cc(=O)c2ccc(Br)cc2o1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is SBCJYQHFFGBGAZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-24(2,3)16-8-6-15(7-9-16)19(27(4)5)14-26-23(29)22-13-20(28)18-11-10-17(25)12-21(18)30-22/h6-13,19H,14H2,1-5H3,(H,26,29)/t19-/m1/s1.
What are the key properties of 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide?
7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35575481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).