2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine

C29H29ClNO4P — CID 91470329

IUPAC2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine
SMILESCN(CCOC(C)(c1ccccc1)c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H29ClNO4P/c1-29(24-12-6-3-7-13-24,25-18-20-26(30)21-19-25)33-23-22-31(2)36(32,34-27-14-8-4-9-15-27)35-28-16-10-5-11-17-28/h3-21H,22-23H2,1-2H3
InChIKeySLIZZDCZFUAOGY-UHFFFAOYSA-N
MW521.98 g/mol
LogP7.82
Rot. Bonds11

About 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine

2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine (PubChem CID 91470329) has the molecular formula C29H29ClNO4P and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine
PubChem CID91470329
Molecular FormulaC29H29ClNO4P
Molecular Weight521.98 g/mol
Exact Mass521.15
IUPAC Name2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine
SMILESCN(CCOC(C)(c1ccccc1)c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H29ClNO4P/c1-29(24-12-6-3-7-13-24,25-18-20-26(30)21-19-25)33-23-22-31(2)36(32,34-27-14-8-4-9-15-27)35-28-16-10-5-11-17-28/h3-21H,22-23H2,1-2H3
InChIKeySLIZZDCZFUAOGY-UHFFFAOYSA-N
XLogP7.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-diphenoxyphosphoryl-N-methyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 91056343
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride
CID 11223
2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium
CID 38988829
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-2-deuterio-1-methylpyrrolidine
CID 91433359
but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
CID 53394933
(4-chlorophenyl) phenyl phosphate
CID 71363636
tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
CID 163339088
[chloromethyl(methyl)phosphoryl]oxybenzene
CID 71410923
2,2-dimethylpropyl(phenoxy)phosphinic acid
CID 20835951
(4-chlorophenyl)methyl-phenoxyphosphinic acid
CID 22932200
3-[2-[benzyl(methyl)amino]ethyl-methylamino]-1-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 70515941
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22761156

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine?
The IUPAC name of 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine (CID 91470329) is 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine?
The canonical SMILES for 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine is CN(CCOC(C)(c1ccccc1)c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine?
The InChIKey is SLIZZDCZFUAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClNO4P/c1-29(24-12-6-3-7-13-24,25-18-20-26(30)21-19-25)33-23-22-31(2)36(32,34-27-14-8-4-9-15-27)35-28-16-10-5-11-17-28/h3-21H,22-23H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine?
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine has a molecular weight of 521.98 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N-diphenoxyphosphoryl-N-methylethanamine is sourced from PubChem (CID 91470329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).