4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile

C20H25N2O3P — CID 134830807

IUPAC4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile
SMILESC=P(OCC)(OCC)C(Nc1ccc(C#N)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H25N2O3P/c1-5-24-26(4,25-6-2)20(17-9-13-19(23-3)14-10-17)22-18-11-7-16(15-21)8-12-18/h7-14,20,22H,4-6H2,1-3H3
InChIKeyBMTKOGUFOZBCMV-UHFFFAOYSA-N
MW372.41 g/mol
LogP5.03
Rot. Bonds9

About 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile

4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile (PubChem CID 134830807) has the molecular formula C20H25N2O3P and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile
PubChem CID134830807
Molecular FormulaC20H25N2O3P
Molecular Weight372.41 g/mol
Exact Mass372.16
IUPAC Name4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile
SMILESC=P(OCC)(OCC)C(Nc1ccc(C#N)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H25N2O3P/c1-5-24-26(4,25-6-2)20(17-9-13-19(23-3)14-10-17)22-18-11-7-16(15-21)8-12-18/h7-14,20,22H,4-6H2,1-3H3
InChIKeyBMTKOGUFOZBCMV-UHFFFAOYSA-N
XLogP5.03
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-methoxy(13C)benzonitrile
CID 175991125
4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
CID 90222487
3-ethyl-2-(4-methoxyanilino)pentanenitrile
CID 61318503
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788

Frequently Asked Questions

What is the IUPAC name of 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile (CID 134830807) is 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile is C=P(OCC)(OCC)C(Nc1ccc(C#N)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile?
The InChIKey is BMTKOGUFOZBCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O3P/c1-5-24-26(4,25-6-2)20(17-9-13-19(23-3)14-10-17)22-18-11-7-16(15-21)8-12-18/h7-14,20,22H,4-6H2,1-3H3.
What are the key properties of 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile?
4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile has a molecular weight of 372.41 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 134830807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).