4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline

C32H43N2O2P — CID 124723723

About 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline

4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline (PubChem CID 124723723) has the molecular formula C32H43N2O2P and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
• PubChem CID: 124723723
• Molecular Formula: C32H43N2O2P
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.31
• IUPAC Name: 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
• SMILES: Cc1ccc([C@H](Nc2ccccc2)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H43N2O2P/c1-23(2)30-21-14-25(4)22-31(30)36-37(35,29-19-17-28(18-20-29)34(5)6)32(26-15-12-24(3)13-16-26)33-27-10-8-7-9-11-27/h7-13,15-20,23,25,30-33H,14,21-22H2,1-6H3/t25-,30-,31+,32+,37+/m0/s1
• InChIKey: XDFBXQPWWGVZKG-DIXXPAONSA-N
• XLogP: 8.25
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

The IUPAC name of 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline (CID 124723723) is 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline is Cc1ccc([C@H](Nc2ccccc2)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

The InChIKey is XDFBXQPWWGVZKG-DIXXPAONSA-N. The full InChI is InChI=1S/C32H43N2O2P/c1-23(2)30-21-14-25(4)22-31(30)36-37(35,29-19-17-28(18-20-29)34(5)6)32(26-15-12-24(3)13-16-26)33-27-10-8-7-9-11-27/h7-13,15-20,23,25,30-33H,14,21-22H2,1-6H3/t25-,30-,31+,32+,37+/m0/s1.

What are the key properties of 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 518.68 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 124723723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).