2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid

C20H32N4O5 — CID 90093726

IUPAC2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCCN(CCN(C)C)C(=O)CN(Cc1cc(C(=O)O)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O5/c1-7-23(11-10-22(5)6)17(25)14-24(19(28)29-20(2,3)4)13-16-12-15(18(26)27)8-9-21-16/h8-9,12H,7,10-11,13-14H2,1-6H3,(H,26,27)
InChIKeyYGJPCGMFORRGPY-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.93
Rot. Bonds9

About 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid

2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 90093726) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID90093726
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCCN(CCN(C)C)C(=O)CN(Cc1cc(C(=O)O)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O5/c1-7-23(11-10-22(5)6)17(25)14-24(19(28)29-20(2,3)4)13-16-12-15(18(26)27)8-9-21-16/h8-9,12H,7,10-11,13-14H2,1-6H3,(H,26,27)
InChIKeyYGJPCGMFORRGPY-UHFFFAOYSA-N
XLogP1.93
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid (CID 90093726) is 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid is CCN(CCN(C)C)C(=O)CN(Cc1cc(C(=O)O)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is YGJPCGMFORRGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-7-23(11-10-22(5)6)17(25)14-24(19(28)29-20(2,3)4)13-16-12-15(18(26)27)8-9-21-16/h8-9,12H,7,10-11,13-14H2,1-6H3,(H,26,27).
What are the key properties of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).