N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid

C113H150N18O10 — CID 159577115

About N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid

N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 159577115) has the molecular formula C113H150N18O10 and a molecular weight of 1920.56 g/mol. Its IUPAC name is N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 159577115
• Molecular Formula: C113H150N18O10
• Molecular Weight: 1920.56 g/mol
• Exact Mass: 1919.18
• IUPAC Name: N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cnc(C(=O)Nc2ccc(C3CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(N(CCO)CCO)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(NCCOCC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C29H39N5O3.2C29H39N5O2.C26H33N3O3/c1-29(2)12-10-21(11-13-29)24-18-22(20-4-7-23(8-5-20)34(14-16-35)15-17-36)6-9-25(24)32-28(37)27-31-19-26(30-3)33-27;1-29(2)14-12-21(13-15-29)24-18-22(20-6-9-23(10-7-20)34(4)16-17-36-5)8-11-25(24)32-28(35)27-31-19-26(30-3)33-27;1-5-36-17-16-31-23-9-6-20(7-10-23)22-8-11-25(33-28(35)27-32-19-26(30-4)34-27)24(18-22)21-12-14-29(2,3)15-13-21;1-16-15-27-23(28-16)24(30)29-22-9-8-20(17-4-6-19(7-5-17)25(31)32)14-21(22)18-10-12-26(2,3)13-11-18/h6,9-10,18-20,23,35-36H,4-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);8,11-12,18-20,23H,6-7,9-10,13-17H2,1-2,4-5H3,(H,31,33)(H,32,35);8,11-12,18-20,23,31H,5-7,9-10,13-17H2,1-3H3,(H,32,34)(H,33,35);8-10,14-15,17,19H,4-7,11-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
• InChIKey: MINWVLWRMQFQEA-UHFFFAOYSA-N
• XLogP: 23.91
• TPSA: 358.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1920.56
LogP ≤ 5	23.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid (CID 159577115) is N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid is Cc1cnc(C(=O)Nc2ccc(C3CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(N(CCO)CCO)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(NCCOCC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is MINWVLWRMQFQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3.2C29H39N5O2.C26H33N3O3/c1-29(2)12-10-21(11-13-29)24-18-22(20-4-7-23(8-5-20)34(14-16-35)15-17-36)6-9-25(24)32-28(37)27-31-19-26(30-3)33-27;1-29(2)14-12-21(13-15-29)24-18-22(20-6-9-23(10-7-20)34(4)16-17-36-5)8-11-25(24)32-28(35)27-31-19-26(30-3)33-27;1-5-36-17-16-31-23-9-6-20(7-10-23)22-8-11-25(33-28(35)27-32-19-26(30-4)34-27)24(18-22)21-12-14-29(2,3)15-13-21;1-16-15-27-23(28-16)24(30)29-22-9-8-20(17-4-6-19(7-5-17)25(31)32)14-21(22)18-10-12-26(2,3)13-11-18/h6,9-10,18-20,23,35-36H,4-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);8,11-12,18-20,23H,6-7,9-10,13-17H2,1-2,4-5H3,(H,31,33)(H,32,35);8,11-12,18-20,23,31H,5-7,9-10,13-17H2,1-3H3,(H,32,34)(H,33,35);8-10,14-15,17,19H,4-7,11-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).

What are the key properties of N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?

N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 1920.56 g/mol, XLogP of 23.91, 31 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-ethoxyethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159577115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).