N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline

C18H23N2O6P — CID 3721487

IUPACN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1
InChIInChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-9-11-17(24-3)12-10-14)19-15-7-6-8-16(13-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3
InChIKeyMVAYPTGJTOPCSH-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.98
Rot. Bonds10

About N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline (PubChem CID 3721487) has the molecular formula C18H23N2O6P and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline
PubChem CID3721487
Molecular FormulaC18H23N2O6P
Molecular Weight394.36 g/mol
Exact Mass394.13
IUPAC NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1
InChIInChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-9-11-17(24-3)12-10-14)19-15-7-6-8-16(13-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3
InChIKeyMVAYPTGJTOPCSH-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-(4-methoxybenzyl)-2-nitroaniline
CID 2920606
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
Diisopropyl ((4-methoxyphenyl)((3-nitrophenyl)amino)methyl)phosphonate
CID 3628480
Diphenyl [(4-methoxyphenyl)(phenylamino)methyl]phosphonate
CID 3572958
N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 2850102
[(4-Ethoxy-phenylamino)-phenyl-methyl]-phosphonic acid dimethyl ester
CID 630631
N-[(4-ethoxyphenyl)(2-oxido-1,3,2-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2827088
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 870877
N-[(4-ethoxyphenyl)(4-methyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2827090
N-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-YL)(4-ethoxyphenyl)methyl]-4-methylaniline
CID 3345894
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
N-(4-Methoxybenzyl)-3-nitroaniline
CID 2987203

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline (CID 3721487) is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline is CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
The InChIKey is MVAYPTGJTOPCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O6P/c1-4-25-27(23,26-5-2)18(14-9-11-17(24-3)12-10-14)19-15-7-6-8-16(13-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-3-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]-3-nitroaniline is sourced from PubChem (CID 3721487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).