ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate

C18H22N2O2 — CID 127032021

IUPACethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1NCCCCc1ccccc1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)16-11-13-19-14-17(16)20-12-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11,13-14,20H,2,6-7,10,12H2,1H3
InChIKeyGZIBZHHMWFVEIJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.69
Rot. Bonds8

About ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate

ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate (PubChem CID 127032021) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate
PubChem CID127032021
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccncc1NCCCCc1ccccc1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)16-11-13-19-14-17(16)20-12-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11,13-14,20H,2,6-7,10,12H2,1H3
InChIKeyGZIBZHHMWFVEIJ-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
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 ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate (CID 127032021) is ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate is CCOC(=O)c1ccncc1NCCCCc1ccccc1.
What is the InChIKey of ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate?
The InChIKey is GZIBZHHMWFVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)16-11-13-19-14-17(16)20-12-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11,13-14,20H,2,6-7,10,12H2,1H3.
What are the key properties of ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate?
ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-phenylbutylamino)pyridine-4-carboxylate is sourced from PubChem (CID 127032021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).