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

C20H26NO4P — CID 2827090

IUPACN-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCC(C)O2)cc1
InChIInChI=1S/C20H26NO4P/c1-4-23-19-11-7-17(8-12-19)20(21-18-9-5-15(2)6-10-18)26(22)24-14-13-16(3)25-26/h5-12,16,20-21H,4,13-14H2,1-3H3
InChIKeyLYMPIGUWBRSNLO-UHFFFAOYSA-N
MW375.41 g/mol
LogP5.52
Rot. Bonds6

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

N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline (PubChem CID 2827090) has the molecular formula C20H26NO4P and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
PubChem CID2827090
Molecular FormulaC20H26NO4P
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC NameN-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCC(C)O2)cc1
InChIInChI=1S/C20H26NO4P/c1-4-23-19-11-7-17(8-12-19)20(21-18-9-5-15(2)6-10-18)26(22)24-14-13-16(3)25-26/h5-12,16,20-21H,4,13-14H2,1-3H3
InChIKeyLYMPIGUWBRSNLO-UHFFFAOYSA-N
XLogP5.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.52
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-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline (CID 2827090) is N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline is CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCC(C)O2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
The InChIKey is LYMPIGUWBRSNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO4P/c1-4-23-19-11-7-17(8-12-19)20(21-18-9-5-15(2)6-10-18)26(22)24-14-13-16(3)25-26/h5-12,16,20-21H,4,13-14H2,1-3H3.
What are the key properties of N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline?
N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline has a molecular weight of 375.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 2827090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).