N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C107H144N22O6 — CID 91409985

About N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 91409985) has the molecular formula C107H144N22O6 and a molecular weight of 1834.48 g/mol. Its IUPAC name is N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 91409985
• Molecular Formula: C107H144N22O6
• Molecular Weight: 1834.48 g/mol
• Exact Mass: 1833.16
• IUPAC Name: N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: Cc1cnc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCN3CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCNC(C)=O)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/2C28H38N6O.C26H34N6O2.C25H34N4O2/c1-27(2)12-10-20(11-13-27)22-18-21(28(3,4)31-14-17-34-15-6-7-16-34)8-9-23(22)32-26(35)25-30-19-24(29-5)33-25;1-7-33-14-16-34(17-15-33)28(4,5)21-8-9-23(31-26(35)25-30-19-24(29-6)32-25)22(18-21)20-10-12-27(2,3)13-11-20;1-17(33)28-13-14-30-26(4,5)19-7-8-21(31-24(34)23-29-16-22(27-6)32-23)20(15-19)18-9-11-25(2,3)12-10-18;1-18-17-26-23(27-18)24(30)28-22-5-4-19(8-11-29-12-14-31-15-13-29)16-21(22)20-6-9-25(2,3)10-7-20/h8-10,18-19,31H,6-7,11-17H2,1-4H3,(H,30,33)(H,32,35);8-10,18-19H,7,11-17H2,1-5H3,(H,30,32)(H,31,35);7-9,15-16,30H,10-14H2,1-5H3,(H,28,33)(H,29,32)(H,31,34);4-6,16-17H,7-15H2,1-3H3,(H,26,27)(H,28,30)
• InChIKey: YCWGOKPONMQVKS-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 319.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.48
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	11
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-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 91409985) is N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCN3CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)(C)NCCNC(C)=O)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is YCWGOKPONMQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H38N6O.C26H34N6O2.C25H34N4O2/c1-27(2)12-10-20(11-13-27)22-18-21(28(3,4)31-14-17-34-15-6-7-16-34)8-9-23(22)32-26(35)25-30-19-24(29-5)33-25;1-7-33-14-16-34(17-15-33)28(4,5)21-8-9-23(31-26(35)25-30-19-24(29-6)32-25)22(18-21)20-10-12-27(2,3)13-11-20;1-17(33)28-13-14-30-26(4,5)19-7-8-21(31-24(34)23-29-16-22(27-6)32-23)20(15-19)18-9-11-25(2,3)12-10-18;1-18-17-26-23(27-18)24(30)28-22-5-4-19(8-11-29-12-14-31-15-13-29)16-21(22)20-6-9-25(2,3)10-7-20/h8-10,18-19,31H,6-7,11-17H2,1-4H3,(H,30,33)(H,32,35);8-10,18-19H,7,11-17H2,1-5H3,(H,30,32)(H,31,35);7-9,15-16,30H,10-14H2,1-5H3,(H,28,33)(H,29,32)(H,31,34);4-6,16-17H,7-15H2,1-3H3,(H,26,27)(H,28,30).

What are the key properties of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1834.48 g/mol, XLogP of 20.61, 28 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91409985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).