4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline

C19H26N3O5P — CID 21210794

IUPAC4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26N3O5P/c1-5-26-28(25,27-6-2)19(15-7-11-17(12-8-15)21(3)4)20-16-9-13-18(14-10-16)22(23)24/h7-14,19-20H,5-6H2,1-4H3
InChIKeyBPXWXTFWTJXBKL-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.04
Rot. Bonds10

About 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline

4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline (PubChem CID 21210794) has the molecular formula C19H26N3O5P and a molecular weight of 407.41 g/mol. Its IUPAC name is 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
PubChem CID21210794
Molecular FormulaC19H26N3O5P
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H26N3O5P/c1-5-26-28(25,27-6-2)19(15-7-11-17(12-8-15)21(3)4)20-16-9-13-18(14-10-16)22(23)24/h7-14,19-20H,5-6H2,1-4H3
InChIKeyBPXWXTFWTJXBKL-UHFFFAOYSA-N
XLogP5.04
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.04
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
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
[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
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918

Frequently Asked Questions

What is the IUPAC name of 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline (CID 21210794) is 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline is CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline?
The InChIKey is BPXWXTFWTJXBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O5P/c1-5-26-28(25,27-6-2)19(15-7-11-17(12-8-15)21(3)4)20-16-9-13-18(14-10-16)22(23)24/h7-14,19-20H,5-6H2,1-4H3.
What are the key properties of 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline?
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline has a molecular weight of 407.41 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 21210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).