N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline

C20H28N3O5P — CID 21210793

IUPACN-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H28N3O5P/c1-6-27-29(26,28-7-2)20(16-8-10-17(11-9-16)22(4)5)21-19-13-12-18(23(24)25)14-15(19)3/h8-14,20-21H,6-7H2,1-5H3
InChIKeyVLGDJSHDHZTVRN-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.35
Rot. Bonds10

About N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline

N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline (PubChem CID 21210793) has the molecular formula C20H28N3O5P and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
PubChem CID21210793
Molecular FormulaC20H28N3O5P
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC NameN-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H28N3O5P/c1-6-27-29(26,28-7-2)20(16-8-10-17(11-9-16)22(4)5)21-19-13-12-18(23(24)25)14-15(19)3/h8-14,20-21H,6-7H2,1-5H3
InChIKeyVLGDJSHDHZTVRN-UHFFFAOYSA-N
XLogP5.35
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.35
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

4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 21210928
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline (CID 21210793) is N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline is CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline?
The InChIKey is VLGDJSHDHZTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N3O5P/c1-6-27-29(26,28-7-2)20(16-8-10-17(11-9-16)22(4)5)21-19-13-12-18(23(24)25)14-15(19)3/h8-14,20-21H,6-7H2,1-5H3.
What are the key properties of N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline?
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline has a molecular weight of 421.43 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 21210793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).