N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline

C20H27N2O5P — CID 7083751

IUPACN-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
SMILESCCOP(=O)(OCC)[C@H](Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N2O5P/c1-5-26-28(25,27-6-2)20(17-9-13-19(14-10-17)22(23)24)21-18-11-7-16(8-12-18)15(3)4/h7-15,20-21H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyTUQRLCBTVICWRE-FQEVSTJZSA-N
MW406.42 g/mol
LogP6.09
Rot. Bonds10

About N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline

N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline (PubChem CID 7083751) has the molecular formula C20H27N2O5P and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
PubChem CID7083751
Molecular FormulaC20H27N2O5P
Molecular Weight406.42 g/mol
Exact Mass406.17
IUPAC NameN-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
SMILESCCOP(=O)(OCC)[C@H](Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N2O5P/c1-5-26-28(25,27-6-2)20(17-9-13-19(14-10-17)22(23)24)21-18-11-7-16(8-12-18)15(3)4/h7-15,20-21H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyTUQRLCBTVICWRE-FQEVSTJZSA-N
XLogP6.09
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
CID 71233571

Frequently Asked Questions

What is the IUPAC name of N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline (CID 7083751) is N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline is CCOP(=O)(OCC)[C@H](Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
The InChIKey is TUQRLCBTVICWRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N2O5P/c1-5-26-28(25,27-6-2)20(17-9-13-19(14-10-17)22(23)24)21-18-11-7-16(8-12-18)15(3)4/h7-15,20-21H,5-6H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline has a molecular weight of 406.42 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 7083751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).