2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid

C30H39ClN2O2 — CID 155697436

About 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid (PubChem CID 155697436) has the molecular formula C30H39ClN2O2 and a molecular weight of 495.11 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid
• PubChem CID: 155697436
• Molecular Formula: C30H39ClN2O2
• Molecular Weight: 495.11 g/mol
• Exact Mass: 494.27
• IUPAC Name: 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid
• SMILES: CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCCC4C(=O)O)cc3)c(Cl)c1)C2
• InChI: InChI=1S/C30H39ClN2O2/c1-19-13-20-15-21(14-19)18-30(2,17-20)22-7-12-28(26(31)16-22)33-24-10-8-23(9-11-24)32-27-6-4-3-5-25(27)29(34)35/h7-12,16,19-21,25,27,32-33H,3-6,13-15,17-18H2,1-2H3,(H,34,35)
• InChIKey: NOHJGSVTCQDSIB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.11
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid (CID 155697436) is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCCC4C(=O)O)cc3)c(Cl)c1)C2.

What is the InChIKey of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid?

The InChIKey is NOHJGSVTCQDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O2/c1-19-13-20-15-21(14-19)18-30(2,17-20)22-7-12-28(26(31)16-22)33-24-10-8-23(9-11-24)32-27-6-4-3-5-25(27)29(34)35/h7-12,16,19-21,25,27,32-33H,3-6,13-15,17-18H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid?

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid has a molecular weight of 495.11 g/mol, XLogP of 8.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155697436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).