5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide

C22H31N3O2 — CID 142876363

IUPAC5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
SMILESCCCCCCCCNCc1ccc(Oc2ccc(C(N)=O)nc2)c(C)c1
InChIInChI=1S/C22H31N3O2/c1-3-4-5-6-7-8-13-24-15-18-9-12-21(17(2)14-18)27-19-10-11-20(22(23)26)25-16-19/h9-12,14,16,24H,3-8,13,15H2,1-2H3,(H2,23,26)
InChIKeyOBTZOPQESXTGRK-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.73
Rot. Bonds12

About 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide

5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide (PubChem CID 142876363) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
PubChem CID142876363
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
SMILESCCCCCCCCNCc1ccc(Oc2ccc(C(N)=O)nc2)c(C)c1
InChIInChI=1S/C22H31N3O2/c1-3-4-5-6-7-8-13-24-15-18-9-12-21(17(2)14-18)27-19-10-11-20(22(23)26)25-16-19/h9-12,14,16,24H,3-8,13,15H2,1-2H3,(H2,23,26)
InChIKeyOBTZOPQESXTGRK-UHFFFAOYSA-N
XLogP4.73
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide (CID 142876363) is 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide is CCCCCCCCNCc1ccc(Oc2ccc(C(N)=O)nc2)c(C)c1.
What is the InChIKey of 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide?
The InChIKey is OBTZOPQESXTGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-4-5-6-7-8-13-24-15-18-9-12-21(17(2)14-18)27-19-10-11-20(22(23)26)25-16-19/h9-12,14,16,24H,3-8,13,15H2,1-2H3,(H2,23,26).
What are the key properties of 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide?
5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 142876363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).