2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide

C79H103N11O7 — CID 159040330

About 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide (PubChem CID 159040330) has the molecular formula C79H103N11O7 and a molecular weight of 1318.76 g/mol. Its IUPAC name is 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide
• PubChem CID: 159040330
• Molecular Formula: C79H103N11O7
• Molecular Weight: 1318.76 g/mol
• Exact Mass: 1317.80
• IUPAC Name: 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCCO)cc2C2=CCC(C)(C)CC2)[nH]1.CN(C)CCNC(=O)Cc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H39N3O2.C26H33N5O2.C26H31N3O3/c1-19-18-28-25(29-19)24(31)16-21-8-9-22(27(4,5)32-15-14-30(6)7)17-23(21)20-10-12-26(2,3)13-11-20;1-26(2)9-7-19(8-10-26)22-13-18(14-24(33)28-11-12-31(3)4)5-6-20(22)15-23(32)25-29-17-21(16-27)30-25;1-4-21-17-28-25(29-21)23(31)16-20-7-6-18(15-24(32)27-12-5-13-30)14-22(20)19-8-10-26(2,3)11-9-19/h8-10,17-18H,11-16H2,1-7H3,(H,28,29);5-7,13,17H,8-12,14-15H2,1-4H3,(H,28,33)(H,29,30);1,6-8,14,17,30H,5,9-13,15-16H2,2-3H3,(H,27,32)(H,28,29)
• InChIKey: JVYWWMBVOHGPLJ-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 255.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.76
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide?

The IUPAC name of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide (CID 159040330) is 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide.

What is the SMILES notation for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide?

The canonical SMILES for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide is C#Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCCO)cc2C2=CCC(C)(C)CC2)[nH]1.CN(C)CCNC(=O)Cc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide?

The InChIKey is JVYWWMBVOHGPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2.C26H33N5O2.C26H31N3O3/c1-19-18-28-25(29-19)24(31)16-21-8-9-22(27(4,5)32-15-14-30(6)7)17-23(21)20-10-12-26(2,3)13-11-20;1-26(2)9-7-19(8-10-26)22-13-18(14-24(33)28-11-12-31(3)4)5-6-20(22)15-23(32)25-29-17-21(16-27)30-25;1-4-21-17-28-25(29-21)23(31)16-20-7-6-18(15-24(32)27-12-5-13-30)14-22(20)19-8-10-26(2,3)11-9-19/h8-10,17-18H,11-16H2,1-7H3,(H,28,29);5-7,13,17H,8-12,14-15H2,1-4H3,(H,28,33)(H,29,30);1,6-8,14,17,30H,5,9-13,15-16H2,2-3H3,(H,27,32)(H,28,29).

What are the key properties of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide?

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 1318.76 g/mol, XLogP of 12.52, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 159040330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).