N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline

C20H27INO5P — CID 21210923

IUPACN-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(I)cc1C)c1ccc(OC)cc1OC
InChIInChI=1S/C20H27INO5P/c1-6-26-28(23,27-7-2)20(22-18-11-8-15(21)12-14(18)3)17-10-9-16(24-4)13-19(17)25-5/h8-13,20,22H,6-7H2,1-5H3
InChIKeySSJODFVFEFXQQZ-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.99
Rot. Bonds10

About N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline

N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline (PubChem CID 21210923) has the molecular formula C20H27INO5P and a molecular weight of 519.32 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
PubChem CID21210923
Molecular FormulaC20H27INO5P
Molecular Weight519.32 g/mol
Exact Mass519.07
IUPAC NameN-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(I)cc1C)c1ccc(OC)cc1OC
InChIInChI=1S/C20H27INO5P/c1-6-26-28(23,27-7-2)20(22-18-11-8-15(21)12-14(18)3)17-10-9-16(24-4)13-19(17)25-5/h8-13,20,22H,6-7H2,1-5H3
InChIKeySSJODFVFEFXQQZ-UHFFFAOYSA-N
XLogP5.99
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 21210928
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175
1-(2,4-dimethoxyphenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115863936
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
[1-(2,4-dimethoxyphenyl)-2-(4-iodophenyl)ethyl]hydrazine
CID 105310306
N-[1-(2,4-dimethylphenyl)ethyl]-2,4-dimethoxyaniline
CID 43191590
N-(4-iodo-2-methylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 17034271
2-amino-N-(4-iodo-2-methylphenyl)-5-methoxybenzamide
CID 115412666
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline (CID 21210923) is N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline is CCOP(=O)(OCC)C(Nc1ccc(I)cc1C)c1ccc(OC)cc1OC.
What is the InChIKey of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
The InChIKey is SSJODFVFEFXQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27INO5P/c1-6-26-28(23,27-7-2)20(22-18-11-8-15(21)12-14(18)3)17-10-9-16(24-4)13-19(17)25-5/h8-13,20,22H,6-7H2,1-5H3.
What are the key properties of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline has a molecular weight of 519.32 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 21210923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).