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

C16H26N4O3 — CID 90094442

IUPACmethyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
SMILESCCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIInChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
InChIKeyGJWPNPLANZERGA-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.37
Rot. Bonds9

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

methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 90094442) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
PubChem CID90094442
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
SMILESCCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIInChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
InChIKeyGJWPNPLANZERGA-UHFFFAOYSA-N
XLogP0.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (CID 90094442) is methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate is CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1.
What is the InChIKey of methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is GJWPNPLANZERGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-20(9-8-19(2)3)15(21)12-17-11-14-10-13(6-7-18-14)16(22)23-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3.
What are the key properties of methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90094442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).