1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C27H29ClN2O3 — CID 155133599

About 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 155133599) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 155133599
• Molecular Formula: C27H29ClN2O3
• Molecular Weight: 464.99 g/mol
• Exact Mass: 464.19
• IUPAC Name: 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(C(=O)Nc2cccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)c2)CC1
• InChI: InChI=1S/C27H29ClN2O3/c28-22-11-19(26-13-16-8-17(14-26)10-18(9-16)15-26)4-5-23(22)29-20-2-1-3-21(12-20)30-24(31)27(6-7-27)25(32)33/h1-5,11-12,16-18,29H,6-10,13-15H2,(H,30,31)(H,32,33)
• InChIKey: YARWYWAASYTJFX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 155133599) is 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)c2)CC1.

What is the InChIKey of 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is YARWYWAASYTJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c28-22-11-19(26-13-16-8-17(14-26)10-18(9-16)15-26)4-5-23(22)29-20-2-1-3-21(12-20)30-24(31)27(6-7-27)25(32)33/h1-5,11-12,16-18,29H,6-10,13-15H2,(H,30,31)(H,32,33).

What are the key properties of 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 464.99 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).