2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C29H29N3O5 — CID 127038289

About 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127038289) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 127038289
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: CCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H29N3O5/c1-3-4-5-6-15-30-25-14-12-21(17-24(25)26(33)31-20-10-7-18(2)8-11-20)32-27(34)22-13-9-19(29(36)37)16-23(22)28(32)35/h7-14,16-17,30H,3-6,15H2,1-2H3,(H,31,33)(H,36,37)
• InChIKey: XQIOQBQIUPCLAR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127038289) is 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is XQIOQBQIUPCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-3-4-5-6-15-30-25-14-12-21(17-24(25)26(33)31-20-10-7-18(2)8-11-20)32-27(34)22-13-9-19(29(36)37)16-23(22)28(32)35/h7-14,16-17,30H,3-6,15H2,1-2H3,(H,31,33)(H,36,37).

What are the key properties of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127038289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).