4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one

C24H31BrN2O2S — CID 150543074

IUPAC4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
SMILESCSc1ccc(C(=O)C(C(C)Cc2ccc(Br)cc2)(N(C)C)N2CCOCC2)cc1
InChIInChI=1S/C24H31BrN2O2S/c1-18(17-19-5-9-21(25)10-6-19)24(26(2)3,27-13-15-29-16-14-27)23(28)20-7-11-22(30-4)12-8-20/h5-12,18H,13-17H2,1-4H3
InChIKeyIGHHZQRLOGYAQI-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.82
Rot. Bonds8

About 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one

4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one (PubChem CID 150543074) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
PubChem CID150543074
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
SMILESCSc1ccc(C(=O)C(C(C)Cc2ccc(Br)cc2)(N(C)C)N2CCOCC2)cc1
InChIInChI=1S/C24H31BrN2O2S/c1-18(17-19-5-9-21(25)10-6-19)24(26(2)3,27-13-15-29-16-14-27)23(28)20-7-11-22(30-4)12-8-20/h5-12,18H,13-17H2,1-4H3
InChIKeyIGHHZQRLOGYAQI-UHFFFAOYSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one (CID 150543074) is 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one is CSc1ccc(C(=O)C(C(C)Cc2ccc(Br)cc2)(N(C)C)N2CCOCC2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one?
The InChIKey is IGHHZQRLOGYAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-18(17-19-5-9-21(25)10-6-19)24(26(2)3,27-13-15-29-16-14-27)23(28)20-7-11-22(30-4)12-8-20/h5-12,18H,13-17H2,1-4H3.
What are the key properties of 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one?
4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one has a molecular weight of 491.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 150543074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).