2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid

C137H187N11O16S — CID 159665000

About 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid

2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid (PubChem CID 159665000) has the molecular formula C137H187N11O16S and a molecular weight of 2276.13 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid
• PubChem CID: 159665000
• Molecular Formula: C137H187N11O16S
• Molecular Weight: 2276.13 g/mol
• Exact Mass: 2274.39
• IUPAC Name: 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid
• SMILES: CCC(Cc1ccc(C(=O)O)cc1)(C(=O)c1ccc(N2CC(C)OC(C)C2)cc1)N(C)C.CCC(Cc1ccc(C(=O)S)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCC(Cc1ccc(C(C)=O)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(C)C(=O)O)cc1)C(=O)c1ccc(N2CCN(C)CC2)cc1.CCNC(C)c1ccc(C(=O)C(CC)(Cc2ccc(C(=O)O)cc2)N(C)C)cc1
• InChI: InChI=1S/C38H59N3O3.C26H34N2O4.C25H32N2O3.C24H30N2O3S.C24H32N2O3/c1-6-8-9-10-11-12-13-14-15-16-25-40(5)38(7-2,30-32-17-19-33(20-18-32)31(3)37(43)44)36(42)34-21-23-35(24-22-34)41-28-26-39(4)27-29-41;1-6-26(27(4)5,15-20-7-9-22(10-8-20)25(30)31)24(29)21-11-13-23(14-12-21)28-16-18(2)32-19(3)17-28;1-5-25(26(3)4,18-20-6-8-21(9-7-20)19(2)28)24(29)22-10-12-23(13-11-22)27-14-16-30-17-15-27;1-4-24(25(2)3,17-18-5-7-20(8-6-18)23(28)30)22(27)19-9-11-21(12-10-19)26-13-15-29-16-14-26;1-6-24(26(4)5,16-18-8-10-21(11-9-18)23(28)29)22(27)20-14-12-19(13-15-20)17(3)25-7-2/h17-24,31H,6-16,25-30H2,1-5H3,(H,43,44);7-14,18-19H,6,15-17H2,1-5H3,(H,30,31);6-13H,5,14-18H2,1-4H3;5-12H,4,13-17H2,1-3H3,(H,28,30);8-15,17,25H,6-7,16H2,1-5H3,(H,28,29)
• InChIKey: MTHFVWXSVGXKED-UHFFFAOYSA-N
• XLogP: 23.97
• TPSA: 303.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2276.13
LogP ≤ 5	23.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid?

The IUPAC name of 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid (CID 159665000) is 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid?

The canonical SMILES for 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid is CCC(Cc1ccc(C(=O)O)cc1)(C(=O)c1ccc(N2CC(C)OC(C)C2)cc1)N(C)C.CCC(Cc1ccc(C(=O)S)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCC(Cc1ccc(C(C)=O)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(C)C(=O)O)cc1)C(=O)c1ccc(N2CCN(C)CC2)cc1.CCNC(C)c1ccc(C(=O)C(CC)(Cc2ccc(C(=O)O)cc2)N(C)C)cc1.

What is the InChIKey of 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid?

The InChIKey is MTHFVWXSVGXKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N3O3.C26H34N2O4.C25H32N2O3.C24H30N2O3S.C24H32N2O3/c1-6-8-9-10-11-12-13-14-15-16-25-40(5)38(7-2,30-32-17-19-33(20-18-32)31(3)37(43)44)36(42)34-21-23-35(24-22-34)41-28-26-39(4)27-29-41;1-6-26(27(4)5,15-20-7-9-22(10-8-20)25(30)31)24(29)21-11-13-23(14-12-21)28-16-18(2)32-19(3)17-28;1-5-25(26(3)4,18-20-6-8-21(9-7-20)19(2)28)24(29)22-10-12-23(13-11-22)27-14-16-30-17-15-27;1-4-24(25(2)3,17-18-5-7-20(8-6-18)23(28)30)22(27)19-9-11-21(12-10-19)26-13-15-29-16-14-26;1-6-24(26(4)5,16-18-8-10-21(11-9-18)23(28)29)22(27)20-14-12-19(13-15-20)17(3)25-7-2/h17-24,31H,6-16,25-30H2,1-5H3,(H,43,44);7-14,18-19H,6,15-17H2,1-5H3,(H,30,31);6-13H,5,14-18H2,1-4H3;5-12H,4,13-17H2,1-3H3,(H,28,30);8-15,17,25H,6-7,16H2,1-5H3,(H,28,29).

What are the key properties of 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid?

2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid has a molecular weight of 2276.13 g/mol, XLogP of 23.97, 54 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid is sourced from PubChem (CID 159665000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).