N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline

C22H25N2O3P — CID 56970163

IUPACN-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C22H25N2O3P/c1-3-26-28(25,27-4-2)22(24-21-8-6-5-7-9-21)20-12-10-18(11-13-20)19-14-16-23-17-15-19/h5-17,22,24H,3-4H2,1-2H3
InChIKeyAOSQECWKMMAJLT-UHFFFAOYSA-N
MW396.43 g/mol
LogP6.13
Rot. Bonds9

About N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline

N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline (PubChem CID 56970163) has the molecular formula C22H25N2O3P and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline
PubChem CID56970163
Molecular FormulaC22H25N2O3P
Molecular Weight396.43 g/mol
Exact Mass396.16
IUPAC NameN-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C22H25N2O3P/c1-3-26-28(25,27-4-2)22(24-21-8-6-5-7-9-21)20-12-10-18(11-13-20)19-14-16-23-17-15-19/h5-17,22,24H,3-4H2,1-2H3
InChIKeyAOSQECWKMMAJLT-UHFFFAOYSA-N
XLogP6.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline (CID 56970163) is N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline is CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline?
The InChIKey is AOSQECWKMMAJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O3P/c1-3-26-28(25,27-4-2)22(24-21-8-6-5-7-9-21)20-12-10-18(11-13-20)19-14-16-23-17-15-19/h5-17,22,24H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline?
N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline has a molecular weight of 396.43 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline is sourced from PubChem (CID 56970163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).