N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline

C21H28NO4P — CID 3345894

IUPACN-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1
InChIInChI=1S/C21H28NO4P/c1-5-24-19-12-8-17(9-13-19)20(22-18-10-6-16(2)7-11-18)27(23)25-14-21(3,4)15-26-27/h6-13,20,22H,5,14-15H2,1-4H3
InChIKeyFFXJVVXIEQNIFP-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.77
Rot. Bonds6

About N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline

N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline (PubChem CID 3345894) has the molecular formula C21H28NO4P and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
PubChem CID3345894
Molecular FormulaC21H28NO4P
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1
InChIInChI=1S/C21H28NO4P/c1-5-24-19-12-8-17(9-13-19)20(22-18-10-6-16(2)7-11-18)27(23)25-14-21(3,4)15-26-27/h6-13,20,22H,5,14-15H2,1-4H3
InChIKeyFFXJVVXIEQNIFP-UHFFFAOYSA-N
XLogP5.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline (CID 3345894) is N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline is CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1.
What is the InChIKey of N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
The InChIKey is FFXJVVXIEQNIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO4P/c1-5-24-19-12-8-17(9-13-19)20(22-18-10-6-16(2)7-11-18)27(23)25-14-21(3,4)15-26-27/h6-13,20,22H,5,14-15H2,1-4H3.
What are the key properties of N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline has a molecular weight of 389.43 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 3345894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).