4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline

C23H26ClN2O2P — CID 41078696

IUPAC4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
SMILESCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN2O2P/c1-4-28-29(27,22-16-14-21(15-17-22)26(2)3)23(18-10-12-19(24)13-11-18)25-20-8-6-5-7-9-20/h5-17,23,25H,4H2,1-3H3/t23-,29+/m1/s1
InChIKeyKKLHEYRTIBRJLH-BTYSJIOQSA-N
MW428.90 g/mol
LogP6.16
Rot. Bonds8

About 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline

4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline (PubChem CID 41078696) has the molecular formula C23H26ClN2O2P and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
PubChem CID41078696
Molecular FormulaC23H26ClN2O2P
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
SMILESCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN2O2P/c1-4-28-29(27,22-16-14-21(15-17-22)26(2)3)23(18-10-12-19(24)13-11-18)25-20-8-6-5-7-9-20/h5-17,23,25H,4H2,1-3H3/t23-,29+/m1/s1
InChIKeyKKLHEYRTIBRJLH-BTYSJIOQSA-N
XLogP6.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264
4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
CID 3328597
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 11863002
4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 5100468
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
CID 124775047
4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 41081085

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline (CID 41078696) is 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline is CCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline?
The InChIKey is KKLHEYRTIBRJLH-BTYSJIOQSA-N. The full InChI is InChI=1S/C23H26ClN2O2P/c1-4-28-29(27,22-16-14-21(15-17-22)26(2)3)23(18-10-12-19(24)13-11-18)25-20-8-6-5-7-9-20/h5-17,23,25H,4H2,1-3H3/t23-,29+/m1/s1.
What are the key properties of 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline?
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 428.90 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 41078696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).