3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

C18H30N2O4 — CID 146189731

IUPAC3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCOCCCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O
InChIInChI=1S/C18H30N2O4/c1-14(2)11-16(18(22)24-10-6-9-23-5)20-8-7-15(12-17(20)21)13-19(3)4/h7-8,12,14,16H,6,9-11,13H2,1-5H3
InChIKeyBBWPIVMYDBATJY-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.08
Rot. Bonds10

About 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 146189731) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Name3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID146189731
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCOCCCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O
InChIInChI=1S/C18H30N2O4/c1-14(2)11-16(18(22)24-10-6-9-23-5)20-8-7-15(12-17(20)21)13-19(3)4/h7-8,12,14,16H,6,9-11,13H2,1-5H3
InChIKeyBBWPIVMYDBATJY-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 146189731) is 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is COCCCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O.
What is the InChIKey of 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is BBWPIVMYDBATJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-14(2)11-16(18(22)24-10-6-9-23-5)20-8-7-15(12-17(20)21)13-19(3)4/h7-8,12,14,16H,6,9-11,13H2,1-5H3.
What are the key properties of 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 338.45 g/mol, XLogP of 2.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 146189731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).