2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride

C103H136ClN13O9 — CID 158937512

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride (PubChem CID 158937512) has the molecular formula C103H136ClN13O9 and a molecular weight of 1735.76 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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride.

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride
• PubChem CID: 158937512
• Molecular Formula: C103H136ClN13O9
• Molecular Weight: 1735.76 g/mol
• Exact Mass: 1734.03
• 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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCCO)cc2C2=CCC(C)(C)CC2)[nH]1.CCN(C)CCCc1ccc(CC(=O)c2ccc(C)o2)c(N2CCC(C)CC2)c1.CN(C)CCNC(=O)Cc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Cc2ccc(CCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cl
• InChI: InChI=1S/C26H33N5O2.C26H31N3O3.C26H35N3O2.C25H36N2O2.ClH/c1-26(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;1-19-18-27-25(28-19)24(30)17-22-5-4-20(8-11-29-12-14-31-15-13-29)16-23(22)21-6-9-26(2,3)10-7-21;1-5-26(4)14-6-7-21-9-10-22(18-24(28)25-11-8-20(3)29-25)23(17-21)27-15-12-19(2)13-16-27;/h5-7,13,17H,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);4-6,16,18H,7-15,17H2,1-3H3,(H,27,28);8-11,17,19H,5-7,12-16,18H2,1-4H3;1H
• InChIKey: XJCINLJRSFCUKP-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 291.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.76
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride (CID 158937512) 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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride.

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride is C#Cc1cnc(C(=O)Cc2ccc(CC(=O)NCCCO)cc2C2=CCC(C)(C)CC2)[nH]1.CCN(C)CCCc1ccc(CC(=O)c2ccc(C)o2)c(N2CCC(C)CC2)c1.CN(C)CCNC(=O)Cc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Cc2ccc(CCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cl.

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

The InChIKey is XJCINLJRSFCUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.C26H31N3O3.C26H35N3O2.C25H36N2O2.ClH/c1-26(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;1-19-18-27-25(28-19)24(30)17-22-5-4-20(8-11-29-12-14-31-15-13-29)16-23(22)21-6-9-26(2,3)10-7-21;1-5-26(4)14-6-7-21-9-10-22(18-24(28)25-11-8-20(3)29-25)23(17-21)27-15-12-19(2)13-16-27;/h5-7,13,17H,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);4-6,16,18H,7-15,17H2,1-3H3,(H,27,28);8-11,17,19H,5-7,12-16,18H2,1-4H3;1H.

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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride?

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride has a molecular weight of 1735.76 g/mol, XLogP of 17.14, 34 rotatable bonds, 6 hydrogen bond donors, and 17 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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N-(3-hydroxypropyl)acetamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[4-[3-[ethyl(methyl)amino]propyl]-2-(4-methylpiperidin-1-yl)phenyl]-1-(5-methylfuran-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 158937512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).