ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate

C20H34N4O3 — CID 177383171

IUPACethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
SMILESCCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)OCC)ccn1
InChIInChI=1S/C20H34N4O3/c1-5-8-11-23(4)12-13-24(6-2)19(25)16-21-15-18-14-17(9-10-22-18)20(26)27-7-3/h9-10,14,21H,5-8,11-13,15-16H2,1-4H3
InChIKeyBYEHKJQZHIERMZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.93
Rot. Bonds13

About ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate

ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 177383171) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
PubChem CID177383171
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nameethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
SMILESCCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)OCC)ccn1
InChIInChI=1S/C20H34N4O3/c1-5-8-11-23(4)12-13-24(6-2)19(25)16-21-15-18-14-17(9-10-22-18)20(26)27-7-3/h9-10,14,21H,5-8,11-13,15-16H2,1-4H3
InChIKeyBYEHKJQZHIERMZ-UHFFFAOYSA-N
XLogP1.93
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (CID 177383171) is ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate is CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)OCC)ccn1.
What is the InChIKey of ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is BYEHKJQZHIERMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-5-8-11-23(4)12-13-24(6-2)19(25)16-21-15-18-14-17(9-10-22-18)20(26)27-7-3/h9-10,14,21H,5-8,11-13,15-16H2,1-4H3.
What are the key properties of ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 1.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 177383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).