4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide

C18H28NO6P — CID 89248477

IUPAC4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide
SMILESCOP(=O)(CC(=O)c1ccc(OCCCC(=O)N(C)C)c(C)c1C)OC
InChIInChI=1S/C18H28NO6P/c1-13-14(2)17(25-11-7-8-18(21)19(3)4)10-9-15(13)16(20)12-26(22,23-5)24-6/h9-10H,7-8,11-12H2,1-6H3
InChIKeyIUHGZICQEZSBBT-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.22
Rot. Bonds10

About 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide

4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide (PubChem CID 89248477) has the molecular formula C18H28NO6P and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide
PubChem CID89248477
Molecular FormulaC18H28NO6P
Molecular Weight385.40 g/mol
Exact Mass385.17
IUPAC Name4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide
SMILESCOP(=O)(CC(=O)c1ccc(OCCCC(=O)N(C)C)c(C)c1C)OC
InChIInChI=1S/C18H28NO6P/c1-13-14(2)17(25-11-7-8-18(21)19(3)4)10-9-15(13)16(20)12-26(22,23-5)24-6/h9-10H,7-8,11-12H2,1-6H3
InChIKeyIUHGZICQEZSBBT-UHFFFAOYSA-N
XLogP3.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide (CID 89248477) is 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide is COP(=O)(CC(=O)c1ccc(OCCCC(=O)N(C)C)c(C)c1C)OC.
What is the InChIKey of 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide?
The InChIKey is IUHGZICQEZSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO6P/c1-13-14(2)17(25-11-7-8-18(21)19(3)4)10-9-15(13)16(20)12-26(22,23-5)24-6/h9-10H,7-8,11-12H2,1-6H3.
What are the key properties of 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide?
4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide has a molecular weight of 385.40 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 89248477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).