propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate

C26H30N2O3 — CID 21320698

IUPACpropyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
SMILESCCCOC(=O)c1ccc(-c2cn(N(C)C)cc(CCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-4-17-31-26(30)22-15-13-21(14-16-22)24-19-28(27(2)3)18-23(25(24)29)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,13-16,18-19H,4,8,11-12,17H2,1-3H3
InChIKeyORTHQGAYMADYIU-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.45
Rot. Bonds9

About propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate

propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate (PubChem CID 21320698) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
PubChem CID21320698
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namepropyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
SMILESCCCOC(=O)c1ccc(-c2cn(N(C)C)cc(CCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-4-17-31-26(30)22-15-13-21(14-16-22)24-19-28(27(2)3)18-23(25(24)29)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,13-16,18-19H,4,8,11-12,17H2,1-3H3
InChIKeyORTHQGAYMADYIU-UHFFFAOYSA-N
XLogP4.45
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
The IUPAC name of propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate (CID 21320698) is propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate.
What is the SMILES notation for propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
The canonical SMILES for propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate is CCCOC(=O)c1ccc(-c2cn(N(C)C)cc(CCCc3ccccc3)c2=O)cc1.
What is the InChIKey of propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
The InChIKey is ORTHQGAYMADYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-17-31-26(30)22-15-13-21(14-16-22)24-19-28(27(2)3)18-23(25(24)29)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,13-16,18-19H,4,8,11-12,17H2,1-3H3.
What are the key properties of propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate has a molecular weight of 418.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 21320698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).