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

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

4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline (PubChem CID 124775047) has the molecular formula C33H46N3O2P and a molecular weight of 547.72 g/mol. Its IUPAC name is 4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name	4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
PubChem CID	124775047
Molecular Formula	C33H46N3O2P
Molecular Weight	547.72 g/mol
Exact Mass	547.33
IUPAC Name	4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
SMILES	CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1
InChI	InChI=1S/C33H46N3O2P/c1-24(2)31-22-13-25(3)23-32(31)38-39(37,30-20-18-29(19-21-30)36(6)7)33(34-27-11-9-8-10-12-27)26-14-16-28(17-15-26)35(4)5/h8-12,14-21,24-25,31-34H,13,22-23H2,1-7H3/t25-,31-,32-,33-,39+/m1/s1
InChIKey	UWNISXSIGOHIFQ-RGUXHASTSA-N
XLogP	8.01
TPSA	44.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline (CID 124775047) is 4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline.

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

The canonical SMILES for 4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline is CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1.

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

The InChIKey is UWNISXSIGOHIFQ-RGUXHASTSA-N. The full InChI is InChI=1S/C33H46N3O2P/c1-24(2)31-22-13-25(3)23-32(31)38-39(37,30-20-18-29(19-21-30)36(6)7)33(34-27-11-9-8-10-12-27)26-14-16-28(17-15-26)35(4)5/h8-12,14-21,24-25,31-34H,13,22-23H2,1-7H3/t25-,31-,32-,33-,39+/m1/s1.

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

4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline has a molecular weight of 547.72 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 124775047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).