2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane

C32H45ClN2O2 — CID 155697270

About 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane (PubChem CID 155697270) has the molecular formula C32H45ClN2O2 and a molecular weight of 525.18 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane
• PubChem CID: 155697270
• Molecular Formula: C32H45ClN2O2
• Molecular Weight: 525.18 g/mol
• Exact Mass: 524.32
• IUPAC Name: 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane
• SMILES: CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C=O)cc3)c(Cl)c1)C2.CCOC
• InChI: InChI=1S/C29H37ClN2O.C3H8O/c1-19-12-20-14-21(13-19)17-29(2,16-20)23-6-11-28(26(30)15-23)32-25-9-7-24(8-10-25)31-27-5-3-4-22(27)18-33;1-3-4-2/h6-11,15,18-22,27,31-32H,3-5,12-14,16-17H2,1-2H3;3H2,1-2H3
• InChIKey: QPFLJUSHOVOAII-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.18
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]cyclopentane-1-carbaldehyde;methoxyethane?

The IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane (CID 155697270) is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane.

What is the SMILES notation for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane?

The canonical SMILES for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C=O)cc3)c(Cl)c1)C2.CCOC.

What is the InChIKey of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane?

The InChIKey is QPFLJUSHOVOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O.C3H8O/c1-19-12-20-14-21(13-19)17-29(2,16-20)23-6-11-28(26(30)15-23)32-25-9-7-24(8-10-25)31-27-5-3-4-22(27)18-33;1-3-4-2/h6-11,15,18-22,27,31-32H,3-5,12-14,16-17H2,1-2H3;3H2,1-2H3.

What are the key properties of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane?

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane has a molecular weight of 525.18 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]cyclopentane-1-carbaldehyde;methoxyethane is sourced from PubChem (CID 155697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).