6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide

C31H35NO4 — CID 11670288

IUPAC6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C31H35NO4/c1-3-35-30(33)28-27(23-7-5-4-6-8-23)25-10-9-24(16-26(25)29(28)32(2)34)36-12-11-31-17-20-13-21(18-31)15-22(14-20)19-31/h4-10,16,20-22H,3,11-15,17-19H2,1-2H3/b32-29+
InChIKeyDWKPGZKNTZARRC-UUDCSCGESA-N
MW485.62 g/mol
LogP5.98
Rot. Bonds7

About 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide

6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide (PubChem CID 11670288) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide.

Molecular Properties

Compound Name6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
PubChem CID11670288
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C31H35NO4/c1-3-35-30(33)28-27(23-7-5-4-6-8-23)25-10-9-24(16-26(25)29(28)32(2)34)36-12-11-31-17-20-13-21(18-31)15-22(14-20)19-31/h4-10,16,20-22H,3,11-15,17-19H2,1-2H3/b32-29+
InChIKeyDWKPGZKNTZARRC-UUDCSCGESA-N
XLogP5.98
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The IUPAC name of 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide (CID 11670288) is 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide.
What is the SMILES notation for 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The canonical SMILES for 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The InChIKey is DWKPGZKNTZARRC-UUDCSCGESA-N. The full InChI is InChI=1S/C31H35NO4/c1-3-35-30(33)28-27(23-7-5-4-6-8-23)25-10-9-24(16-26(25)29(28)32(2)34)36-12-11-31-17-20-13-21(18-31)15-22(14-20)19-31/h4-10,16,20-22H,3,11-15,17-19H2,1-2H3/b32-29+.
What are the key properties of 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide has a molecular weight of 485.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-adamantyl)ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide is sourced from PubChem (CID 11670288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).