2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide

C35H55N2O4P — CID 101372324

IUPAC2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H55N2O4P/c1-5-9-18-30(7-3)26-37(27-31(8-4)19-10-6-2)35(39)28-41-25-17-24-36-34(38)29-42(40,32-20-13-11-14-21-32)33-22-15-12-16-23-33/h11-16,20-23,30-31H,5-10,17-19,24-29H2,1-4H3,(H,36,38)
InChIKeyZFUGXMCZDVLYAE-UHFFFAOYSA-N
MW598.81 g/mol
LogP6.78
Rot. Bonds22

About 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide

2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide (PubChem CID 101372324) has the molecular formula C35H55N2O4P and a molecular weight of 598.81 g/mol. Its IUPAC name is 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide
PubChem CID101372324
Molecular FormulaC35H55N2O4P
Molecular Weight598.81 g/mol
Exact Mass598.39
IUPAC Name2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H55N2O4P/c1-5-9-18-30(7-3)26-37(27-31(8-4)19-10-6-2)35(39)28-41-25-17-24-36-34(38)29-42(40,32-20-13-11-14-21-32)33-22-15-12-16-23-33/h11-16,20-23,30-31H,5-10,17-19,24-29H2,1-4H3,(H,36,38)
InChIKeyZFUGXMCZDVLYAE-UHFFFAOYSA-N
XLogP6.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide?
The IUPAC name of 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide (CID 101372324) is 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide.
What is the SMILES notation for 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide?
The canonical SMILES for 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide?
The InChIKey is ZFUGXMCZDVLYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N2O4P/c1-5-9-18-30(7-3)26-37(27-31(8-4)19-10-6-2)35(39)28-41-25-17-24-36-34(38)29-42(40,32-20-13-11-14-21-32)33-22-15-12-16-23-33/h11-16,20-23,30-31H,5-10,17-19,24-29H2,1-4H3,(H,36,38).
What are the key properties of 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide?
2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide has a molecular weight of 598.81 g/mol, XLogP of 6.78, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-N,N-bis(2-ethylhexyl)acetamide is sourced from PubChem (CID 101372324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).