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

C31H41N2O2P — CID 51457939

IUPAC4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C31H41N2O2P/c1-23(2)29-21-16-24(3)22-30(29)35-36(34,28-19-17-27(18-20-28)33(4)5)31(25-12-8-6-9-13-25)32-26-14-10-7-11-15-26/h6-15,17-20,23-24,29-32H,16,21-22H2,1-5H3/t24-,29-,30-,31+,36+/m1/s1
InChIKeyJXEZYCKLKRRERQ-RSFJWNLGSA-N
MW504.66 g/mol
LogP7.94
Rot. Bonds9

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

4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline (PubChem CID 51457939) has the molecular formula C31H41N2O2P and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
PubChem CID51457939
Molecular FormulaC31H41N2O2P
Molecular Weight504.66 g/mol
Exact Mass504.29
IUPAC Name4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C31H41N2O2P/c1-23(2)29-21-16-24(3)22-30(29)35-36(34,28-19-17-27(18-20-28)33(4)5)31(25-12-8-6-9-13-25)32-26-14-10-7-11-15-26/h6-15,17-20,23-24,29-32H,16,21-22H2,1-5H3/t24-,29-,30-,31+,36+/m1/s1
InChIKeyJXEZYCKLKRRERQ-RSFJWNLGSA-N
XLogP7.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(S)-anilino(phenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457902
4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457900
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
CID 124775047
4-[[(S)-anilino-(4-methylphenyl)methyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 98346065
4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 124723723
4-[[(R)-anilino-(4-methylphenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 40902956
4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 124719306
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol
CID 98342119
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124759499
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
CID 11881737
(S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
CID 98376985
(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol
CID 3392793

Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline (CID 51457939) is 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-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)c1ccccc1.
What is the InChIKey of 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?
The InChIKey is JXEZYCKLKRRERQ-RSFJWNLGSA-N. The full InChI is InChI=1S/C31H41N2O2P/c1-23(2)29-21-16-24(3)22-30(29)35-36(34,28-19-17-27(18-20-28)33(4)5)31(25-12-8-6-9-13-25)32-26-14-10-7-11-15-26/h6-15,17-20,23-24,29-32H,16,21-22H2,1-5H3/t24-,29-,30-,31+,36+/m1/s1.
What are the key properties of 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?
4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 504.66 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 51457939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).