butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate

C21H26N2O4 — CID 126675242

IUPACbutyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)NC)c(=O)n(C(C)c2cccc(C)c2)c1
InChIInChI=1S/C21H26N2O4/c1-5-6-10-27-21(26)17-12-18(19(24)22-4)20(25)23(13-17)15(3)16-9-7-8-14(2)11-16/h7-9,11-13,15H,5-6,10H2,1-4H3,(H,22,24)
InChIKeyVYPQCRUNRIGCBI-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.08
Rot. Bonds7

About butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate

butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate (PubChem CID 126675242) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
PubChem CID126675242
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebutyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)NC)c(=O)n(C(C)c2cccc(C)c2)c1
InChIInChI=1S/C21H26N2O4/c1-5-6-10-27-21(26)17-12-18(19(24)22-4)20(25)23(13-17)15(3)16-9-7-8-14(2)11-16/h7-9,11-13,15H,5-6,10H2,1-4H3,(H,22,24)
InChIKeyVYPQCRUNRIGCBI-UHFFFAOYSA-N
XLogP3.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate (CID 126675242) is butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate is CCCCOC(=O)c1cc(C(=O)NC)c(=O)n(C(C)c2cccc(C)c2)c1.
What is the InChIKey of butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is VYPQCRUNRIGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-5-6-10-27-21(26)17-12-18(19(24)22-4)20(25)23(13-17)15(3)16-9-7-8-14(2)11-16/h7-9,11-13,15H,5-6,10H2,1-4H3,(H,22,24).
What are the key properties of butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate?
butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(methylcarbamoyl)-1-[1-(3-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 126675242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).