N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline

C18H23N2O6P — CID 102356738

IUPACN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-6-12-17(24-3)13-7-14)19-15-8-10-16(11-9-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3
InChIKeyWXEUMAALRMBCJB-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.98
Rot. Bonds10

About N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 102356738) has the molecular formula C18H23N2O6P and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID102356738
Molecular FormulaC18H23N2O6P
Molecular Weight394.36 g/mol
Exact Mass394.13
IUPAC NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-6-12-17(24-3)13-7-14)19-15-8-10-16(11-9-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3
InChIKeyWXEUMAALRMBCJB-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-[(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-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40733853

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline (CID 102356738) is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline is CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is WXEUMAALRMBCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-6-12-17(24-3)13-7-14)19-15-8-10-16(11-9-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline?
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline 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-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 102356738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).