N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline

C20H35NO6P2 — CID 101272794

IUPACN-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline
SMILESCCOP(=O)(OCC)C(C/C=C/CN(C)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C20H35NO6P2/c1-6-24-28(22,25-7-2)20(29(23,26-8-3)27-9-4)17-13-14-18-21(5)19-15-11-10-12-16-19/h10-16,20H,6-9,17-18H2,1-5H3/b14-13+
InChIKeyOWZZUFPJUXNIPV-BUHFOSPRSA-N
MW447.45 g/mol
LogP5.93
Rot. Bonds15

About N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline

N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline (PubChem CID 101272794) has the molecular formula C20H35NO6P2 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline
PubChem CID101272794
Molecular FormulaC20H35NO6P2
Molecular Weight447.45 g/mol
Exact Mass447.19
IUPAC NameN-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline
SMILESCCOP(=O)(OCC)C(C/C=C/CN(C)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C20H35NO6P2/c1-6-24-28(22,25-7-2)20(29(23,26-8-3)27-9-4)17-13-14-18-21(5)19-15-11-10-12-16-19/h10-16,20H,6-9,17-18H2,1-5H3/b14-13+
InChIKeyOWZZUFPJUXNIPV-BUHFOSPRSA-N
XLogP5.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[ethoxy(methyl)phosphoryl]methyl]-N-methylaniline
CID 139617571
(E)-3-[ethoxy(phenyl)phosphoryl]-N,N-dimethylprop-2-en-1-amine
CID 102144029
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
CID 19699967
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438
(Z,1R)-3-chloro-1-diethoxyphosphoryl-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 40511910
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
tris(1-diethoxyphosphorylethoxy)-phenylgermane
CID 23412737
1-diethoxyphosphoryl-N-diphenylphosphorylpropan-1-amine
CID 177454957
[diethoxyphosphoryl(phenylselanyl)methyl]selanylbenzene
CID 11059605

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline?
The IUPAC name of N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline (CID 101272794) is N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline.
What is the SMILES notation for N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline?
The canonical SMILES for N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline is CCOP(=O)(OCC)C(C/C=C/CN(C)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline?
The InChIKey is OWZZUFPJUXNIPV-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H35NO6P2/c1-6-24-28(22,25-7-2)20(29(23,26-8-3)27-9-4)17-13-14-18-21(5)19-15-11-10-12-16-19/h10-16,20H,6-9,17-18H2,1-5H3/b14-13+.
What are the key properties of N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline?
N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline has a molecular weight of 447.45 g/mol, XLogP of 5.93, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline is sourced from PubChem (CID 101272794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).