2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride

C108H136BrClF6N10O17 — CID 161313981

IUPAC2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride
SMILESCC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1O.CCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOc1c(C(C)=O)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cl.NCCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1.O=C(CBr)c1ccccc1
InChIInChI=1S/C26H28F3N3O2.C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H6F3N.C7H16N2O.C6H10O3.ClH/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;1-3-26-21-19(17(2)24)16-20(18-8-5-4-6-9-18)23(21)11-7-10-22-12-14-25-15-13-22;1-15(22)17-14-18(16-6-3-2-4-7-16)21(19(17)23)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-7(9,10)5-2-1-3-6(11)4-5;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7;/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14,23H,5,8-13H2,1H3;4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-4H,11H2;1-8H2;3-4H2,1-2H3;1H
InChIKeyXREGPMIYXINKIB-UHFFFAOYSA-N
MW2075.67 g/mol
LogP18.92
Rot. Bonds35

About 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride

2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride (PubChem CID 161313981) has the molecular formula C108H136BrClF6N10O17 and a molecular weight of 2075.67 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride
PubChem CID161313981
Molecular FormulaC108H136BrClF6N10O17
Molecular Weight2075.67 g/mol
Exact Mass2072.89
IUPAC Name2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride
SMILESCC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1O.CCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOc1c(C(C)=O)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cl.NCCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1.O=C(CBr)c1ccccc1
InChIInChI=1S/C26H28F3N3O2.C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H6F3N.C7H16N2O.C6H10O3.ClH/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;1-3-26-21-19(17(2)24)16-20(18-8-5-4-6-9-18)23(21)11-7-10-22-12-14-25-15-13-22;1-15(22)17-14-18(16-6-3-2-4-7-16)21(19(17)23)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-7(9,10)5-2-1-3-6(11)4-5;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7;/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14,23H,5,8-13H2,1H3;4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-4H,11H2;1-8H2;3-4H2,1-2H3;1H
InChIKeyXREGPMIYXINKIB-UHFFFAOYSA-N
XLogP18.92
TPSA330.29 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.67
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride with MolForge

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Related Compounds

2-Bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline
CID 157274782
2-Bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline
CID 158488477
2-bromo-1-phenylethanone;4-(3-chloropropyl)morpholine;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;1-(2-ethoxy-5-phenyl-1H-pyrrol-3-yl)ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;3-(trifluoromethyl)aniline
CID 160266372

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride (CID 161313981) is 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride is CC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1O.CCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOc1c(C(C)=O)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cl.NCCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is XREGPMIYXINKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2.C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H6F3N.C7H16N2O.C6H10O3.ClH/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;1-3-26-21-19(17(2)24)16-20(18-8-5-4-6-9-18)23(21)11-7-10-22-12-14-25-15-13-22;1-15(22)17-14-18(16-6-3-2-4-7-16)21(19(17)23)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-7(9,10)5-2-1-3-6(11)4-5;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7;/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14,23H,5,8-13H2,1H3;4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-4H,11H2;1-8H2;3-4H2,1-2H3;1H.
What are the key properties of 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride?
2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 2075.67 g/mol, XLogP of 18.92, 35 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 161313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).