ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate

C19H30N2O5 — CID 90375100

IUPACethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CCCCCO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O5/c1-5-25-17(23)15-9-10-20-16(13-15)14-21(11-7-6-8-12-22)18(24)26-19(2,3)4/h9-10,13,22H,5-8,11-12,14H2,1-4H3
InChIKeyMFWUYCNXPRJPAN-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.16
Rot. Bonds9

About ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate

ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 90375100) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
PubChem CID90375100
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nameethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CCCCCO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O5/c1-5-25-17(23)15-9-10-20-16(13-15)14-21(11-7-6-8-12-22)18(24)26-19(2,3)4/h9-10,13,22H,5-8,11-12,14H2,1-4H3
InChIKeyMFWUYCNXPRJPAN-UHFFFAOYSA-N
XLogP3.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.16
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-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate (CID 90375100) is ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN(CCCCCO)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is MFWUYCNXPRJPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-5-25-17(23)15-9-10-20-16(13-15)14-21(11-7-6-8-12-22)18(24)26-19(2,3)4/h9-10,13,22H,5-8,11-12,14H2,1-4H3.
What are the key properties of ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90375100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).