2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid

C16H28N4O3 — CID 126736529

IUPAC2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid
SMILESCCN(CCN(C)C)C(=O)CNCC1(C)C=C(C(=O)O)C=CN1
InChIInChI=1S/C16H28N4O3/c1-5-20(9-8-19(3)4)14(21)11-17-12-16(2)10-13(15(22)23)6-7-18-16/h6-7,10,17-18H,5,8-9,11-12H2,1-4H3,(H,22,23)
InChIKeyPSKPGRKINDLVDE-UHFFFAOYSA-N
MW324.43 g/mol
LogP-0.13
Rot. Bonds9

About 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid

2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid (PubChem CID 126736529) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid
PubChem CID126736529
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid
SMILESCCN(CCN(C)C)C(=O)CNCC1(C)C=C(C(=O)O)C=CN1
InChIInChI=1S/C16H28N4O3/c1-5-20(9-8-19(3)4)14(21)11-17-12-16(2)10-13(15(22)23)6-7-18-16/h6-7,10,17-18H,5,8-9,11-12H2,1-4H3,(H,22,23)
InChIKeyPSKPGRKINDLVDE-UHFFFAOYSA-N
XLogP-0.13
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid (CID 126736529) is 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid is CCN(CCN(C)C)C(=O)CNCC1(C)C=C(C(=O)O)C=CN1.
What is the InChIKey of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid?
The InChIKey is PSKPGRKINDLVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-20(9-8-19(3)4)14(21)11-17-12-16(2)10-13(15(22)23)6-7-18-16/h6-7,10,17-18H,5,8-9,11-12H2,1-4H3,(H,22,23).
What are the key properties of 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid?
2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid has a molecular weight of 324.43 g/mol, XLogP of -0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]-2-methyl-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 126736529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).