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

C20H27N2O7P — CID 21210928

IUPACN-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(OC)cc1OC
InChIInChI=1S/C20H27N2O7P/c1-6-28-30(25,29-7-2)20(17-10-9-16(26-4)13-19(17)27-5)21-18-11-8-15(22(23)24)12-14(18)3/h8-13,20-21H,6-7H2,1-5H3
InChIKeyKKYOIYORHAMDEW-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.30
Rot. Bonds11

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

N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 21210928) has the molecular formula C20H27N2O7P and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID21210928
Molecular FormulaC20H27N2O7P
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC NameN-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(OC)cc1OC
InChIInChI=1S/C20H27N2O7P/c1-6-28-30(25,29-7-2)20(17-10-9-16(26-4)13-19(17)27-5)21-18-11-8-15(22(23)24)12-14(18)3/h8-13,20-21H,6-7H2,1-5H3
InChIKeyKKYOIYORHAMDEW-UHFFFAOYSA-N
XLogP5.30
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline
CID 103463803
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
(2,4-dimethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193845
N-(2-methoxyethyl)-2-(2-methyl-4-nitroanilino)propanamide
CID 115573862
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline (CID 21210928) is N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline is CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(OC)cc1OC.
What is the InChIKey of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is KKYOIYORHAMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O7P/c1-6-28-30(25,29-7-2)20(17-10-9-16(26-4)13-19(17)27-5)21-18-11-8-15(22(23)24)12-14(18)3/h8-13,20-21H,6-7H2,1-5H3.
What are the key properties of N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline?
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 438.42 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 21210928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).