4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile

C14H21N2O3P — CID 90222487

IUPAC4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
SMILESCCOP(C)(=O)CCC(C#N)Nc1ccc(OC)cc1
InChIInChI=1S/C14H21N2O3P/c1-4-19-20(3,17)10-9-13(11-15)16-12-5-7-14(18-2)8-6-12/h5-8,13,16H,4,9-10H2,1-3H3
InChIKeyBJZLHWKMJDYYMQ-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.33
Rot. Bonds8

About 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile

4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile (PubChem CID 90222487) has the molecular formula C14H21N2O3P and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile.

Molecular Properties

Compound Name4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
PubChem CID90222487
Molecular FormulaC14H21N2O3P
Molecular Weight296.31 g/mol
Exact Mass296.13
IUPAC Name4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
SMILESCCOP(C)(=O)CCC(C#N)Nc1ccc(OC)cc1
InChIInChI=1S/C14H21N2O3P/c1-4-19-20(3,17)10-9-13(11-15)16-12-5-7-14(18-2)8-6-12/h5-8,13,16H,4,9-10H2,1-3H3
InChIKeyBJZLHWKMJDYYMQ-UHFFFAOYSA-N
XLogP3.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
3-ethyl-2-(4-methoxyanilino)pentanenitrile
CID 61318503
(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 11865132
4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile
CID 134830807
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
CID 101401342
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
CID 102153558
2-[(6-methoxynaphthalen-2-yl)amino]propanenitrile
CID 115129936
2-(4-fluoroanilino)hexanenitrile
CID 61352148

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile?
The IUPAC name of 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile (CID 90222487) is 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile.
What is the SMILES notation for 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile?
The canonical SMILES for 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile is CCOP(C)(=O)CCC(C#N)Nc1ccc(OC)cc1.
What is the InChIKey of 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile?
The InChIKey is BJZLHWKMJDYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O3P/c1-4-19-20(3,17)10-9-13(11-15)16-12-5-7-14(18-2)8-6-12/h5-8,13,16H,4,9-10H2,1-3H3.
What are the key properties of 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile?
4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile has a molecular weight of 296.31 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile is sourced from PubChem (CID 90222487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).