1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one

C36H60N2O3 — CID 14749988

IUPAC1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(COCCCN(C)C)cc1=O
InChIInChI=1S/C36H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-41-36-31-38(30-33-24-20-19-21-25-33)34(29-35(36)39)32-40-27-23-26-37(2)3/h19-21,24-25,29,31H,4-18,22-23,26-28,30,32H2,1-3H3
InChIKeyHUIRRGNCJHUBRL-UHFFFAOYSA-N
MW568.89 g/mol
LogP9.01
Rot. Bonds26

About 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one

1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one (PubChem CID 14749988) has the molecular formula C36H60N2O3 and a molecular weight of 568.89 g/mol. Its IUPAC name is 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one
PubChem CID14749988
Molecular FormulaC36H60N2O3
Molecular Weight568.89 g/mol
Exact Mass568.46
IUPAC Name1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(COCCCN(C)C)cc1=O
InChIInChI=1S/C36H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-41-36-31-38(30-33-24-20-19-21-25-33)34(29-35(36)39)32-40-27-23-26-37(2)3/h19-21,24-25,29,31H,4-18,22-23,26-28,30,32H2,1-3H3
InChIKeyHUIRRGNCJHUBRL-UHFFFAOYSA-N
XLogP9.01
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one
CID 14749939
2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one
CID 14749981
2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride
CID 19019391
3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid
CID 14749997
5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one
CID 23219365
1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide
CID 67819677
azane;hexoxymethylbenzene
CID 174805489
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one?
The IUPAC name of 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one (CID 14749988) is 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one.
What is the SMILES notation for 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one?
The canonical SMILES for 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one is CCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(COCCCN(C)C)cc1=O.
What is the InChIKey of 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one?
The InChIKey is HUIRRGNCJHUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-41-36-31-38(30-33-24-20-19-21-25-33)34(29-35(36)39)32-40-27-23-26-37(2)3/h19-21,24-25,29,31H,4-18,22-23,26-28,30,32H2,1-3H3.
What are the key properties of 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one?
1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one has a molecular weight of 568.89 g/mol, XLogP of 9.01, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one is sourced from PubChem (CID 14749988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).