1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide

C29H35N5O5 — CID 69342282

About 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide

1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide (PubChem CID 69342282) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide
• PubChem CID: 69342282
• Molecular Formula: C29H35N5O5
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(N)=O.COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cnc(C(=O)O)c2)c1
• InChI: InChI=1S/C24H24N4O4.C5H11NO/c1-14-6-7-15(9-20(14)28-12-19(23(30)31)26-13-28)22(29)27-18-10-17(24(2,3)4)8-16(11-25)21(18)32-5;1-5(2,3)4(6)7/h6-10,12-13H,1-5H3,(H,27,29)(H,30,31);1-3H3,(H2,6,7)
• InChIKey: VGGPCHFQXVOVTE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 160.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide?

The IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide (CID 69342282) is 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide.

What is the SMILES notation for 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide?

The canonical SMILES for 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide is CC(C)(C)C(N)=O.COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cnc(C(=O)O)c2)c1.

What is the InChIKey of 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide?

The InChIKey is VGGPCHFQXVOVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4.C5H11NO/c1-14-6-7-15(9-20(14)28-12-19(23(30)31)26-13-28)22(29)27-18-10-17(24(2,3)4)8-16(11-25)21(18)32-5;1-5(2,3)4(6)7/h6-10,12-13H,1-5H3,(H,27,29)(H,30,31);1-3H3,(H2,6,7).

What are the key properties of 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide?

1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide has a molecular weight of 533.63 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide is sourced from PubChem (CID 69342282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).