N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline

C18H23N2O6P — CID 71740411

IUPACN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-10-12-15(13-11-14)20(21)22)19-16-8-6-7-9-17(16)24-3/h6-13,18-19H,4-5H2,1-3H3
InChIKeyVHZLMNYTBXHFHB-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.98
Rot. Bonds10

About N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline

N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline (PubChem CID 71740411) has the molecular formula C18H23N2O6P and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
PubChem CID71740411
Molecular FormulaC18H23N2O6P
Molecular Weight394.36 g/mol
Exact Mass394.13
IUPAC NameN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-10-12-15(13-11-14)20(21)22)19-16-8-6-7-9-17(16)24-3/h6-13,18-19H,4-5H2,1-3H3
InChIKeyVHZLMNYTBXHFHB-UHFFFAOYSA-N
XLogP4.98
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 21210928
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline (CID 71740411) is N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline is CCOP(=O)(OCC)C(Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline?
The InChIKey is VHZLMNYTBXHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-10-12-15(13-11-14)20(21)22)19-16-8-6-7-9-17(16)24-3/h6-13,18-19H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline?
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline has a molecular weight of 394.36 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 71740411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).