2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene

C43H49Br2N3O5 — CID 158396192

IUPAC2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene
SMILESBrc1ccc(C2(c3nnc(-c4ccccc4)o3)CCC2)cc1.CCOC(OCC)(OCC)c1ccccc1.NCC(=O)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C18H15BrN2O.C13H20O3.C12H14BrNO/c19-15-9-7-14(8-10-15)18(11-4-12-18)17-21-20-16(22-17)13-5-2-1-3-6-13;1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12;13-10-4-2-9(3-5-10)12(6-1-7-12)11(15)8-14/h1-3,5-10H,4,11-12H2;7-11H,4-6H2,1-3H3;2-5H,1,6-8,14H2
InChIKeyGXONHJUUTXPGRW-UHFFFAOYSA-N
MW847.69 g/mol
LogP10.27
Rot. Bonds13

About 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene

2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene (PubChem CID 158396192) has the molecular formula C43H49Br2N3O5 and a molecular weight of 847.69 g/mol. Its IUPAC name is 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene.

Molecular Properties

Compound Name2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene
PubChem CID158396192
Molecular FormulaC43H49Br2N3O5
Molecular Weight847.69 g/mol
Exact Mass845.20
IUPAC Name2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene
SMILESBrc1ccc(C2(c3nnc(-c4ccccc4)o3)CCC2)cc1.CCOC(OCC)(OCC)c1ccccc1.NCC(=O)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C18H15BrN2O.C13H20O3.C12H14BrNO/c19-15-9-7-14(8-10-15)18(11-4-12-18)17-21-20-16(22-17)13-5-2-1-3-6-13;1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12;13-10-4-2-9(3-5-10)12(6-1-7-12)11(15)8-14/h1-3,5-10H,4,11-12H2;7-11H,4-6H2,1-3H3;2-5H,1,6-8,14H2
InChIKeyGXONHJUUTXPGRW-UHFFFAOYSA-N
XLogP10.27
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.69
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene?
The IUPAC name of 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene (CID 158396192) is 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene.
What is the SMILES notation for 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene?
The canonical SMILES for 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene is Brc1ccc(C2(c3nnc(-c4ccccc4)o3)CCC2)cc1.CCOC(OCC)(OCC)c1ccccc1.NCC(=O)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene?
The InChIKey is GXONHJUUTXPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O.C13H20O3.C12H14BrNO/c19-15-9-7-14(8-10-15)18(11-4-12-18)17-21-20-16(22-17)13-5-2-1-3-6-13;1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12;13-10-4-2-9(3-5-10)12(6-1-7-12)11(15)8-14/h1-3,5-10H,4,11-12H2;7-11H,4-6H2,1-3H3;2-5H,1,6-8,14H2.
What are the key properties of 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene?
2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene has a molecular weight of 847.69 g/mol, XLogP of 10.27, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene is sourced from PubChem (CID 158396192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).