ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate

C19H31N3O4 — CID 90375071

IUPACethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CNC(CCN(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31N3O4/c1-7-25-17(23)14-8-10-20-15(12-14)13-21-16(9-11-22(5)6)18(24)26-19(2,3)4/h8,10,12,16,21H,7,9,11,13H2,1-6H3
InChIKeyZROUSWPMUTWFGM-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.01
Rot. Bonds9

About ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate

ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate (PubChem CID 90375071) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate
PubChem CID90375071
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Nameethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CNC(CCN(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31N3O4/c1-7-25-17(23)14-8-10-20-15(12-14)13-21-16(9-11-22(5)6)18(24)26-19(2,3)4/h8,10,12,16,21H,7,9,11,13H2,1-6H3
InChIKeyZROUSWPMUTWFGM-UHFFFAOYSA-N
XLogP2.01
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate (CID 90375071) is ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CNC(CCN(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is ZROUSWPMUTWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-7-25-17(23)14-8-10-20-15(12-14)13-21-16(9-11-22(5)6)18(24)26-19(2,3)4/h8,10,12,16,21H,7,9,11,13H2,1-6H3.
What are the key properties of ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90375071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).