ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate

C18H28N2O5 — CID 90375052

IUPACethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CCCCO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O5/c1-5-24-16(22)14-8-9-19-15(12-14)13-20(10-6-7-11-21)17(23)25-18(2,3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3
InChIKeyYZBWJVOUVTUQEY-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.77
Rot. Bonds8

About ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate

ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 90375052) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
PubChem CID90375052
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nameethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CCCCO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O5/c1-5-24-16(22)14-8-9-19-15(12-14)13-20(10-6-7-11-21)17(23)25-18(2,3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3
InChIKeyYZBWJVOUVTUQEY-UHFFFAOYSA-N
XLogP2.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate (CID 90375052) is ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN(CCCCO)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is YZBWJVOUVTUQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-5-24-16(22)14-8-9-19-15(12-14)13-20(10-6-7-11-21)17(23)25-18(2,3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3.
What are the key properties of ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90375052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).