methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate

C14H22N2O3 — CID 70827000

IUPACmethyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate
SMILESCCC/C(=N/CCCn1ccc(=O)c(OC)c1)OC
InChIInChI=1S/C14H22N2O3/c1-4-6-14(19-3)15-8-5-9-16-10-7-12(17)13(11-16)18-2/h7,10-11H,4-6,8-9H2,1-3H3/b15-14-
InChIKeyICTYHLFKUMXCKX-PFONDFGASA-N
MW266.34 g/mol
LogP2.09
Rot. Bonds7

About methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate

methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate (PubChem CID 70827000) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate.

Molecular Properties

Compound Namemethyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate
PubChem CID70827000
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate
SMILESCCC/C(=N/CCCn1ccc(=O)c(OC)c1)OC
InChIInChI=1S/C14H22N2O3/c1-4-6-14(19-3)15-8-5-9-16-10-7-12(17)13(11-16)18-2/h7,10-11H,4-6,8-9H2,1-3H3/b15-14-
InChIKeyICTYHLFKUMXCKX-PFONDFGASA-N
XLogP2.09
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate?
The IUPAC name of methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate (CID 70827000) is methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate.
What is the SMILES notation for methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate?
The canonical SMILES for methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate is CCC/C(=N/CCCn1ccc(=O)c(OC)c1)OC.
What is the InChIKey of methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate?
The InChIKey is ICTYHLFKUMXCKX-PFONDFGASA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-6-14(19-3)15-8-5-9-16-10-7-12(17)13(11-16)18-2/h7,10-11H,4-6,8-9H2,1-3H3/b15-14-.
What are the key properties of methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate?
methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate has a molecular weight of 266.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(3-methoxy-4-oxo-1-pyridinyl)propyl]butanimidate is sourced from PubChem (CID 70827000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).