4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid

C13H20N4O3 — CID 122007866

IUPAC4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid
SMILESCN(C)c1cccc(CNC(=O)NCCCC(=O)O)n1
InChIInChI=1S/C13H20N4O3/c1-17(2)11-6-3-5-10(16-11)9-15-13(20)14-8-4-7-12(18)19/h3,5-6H,4,7-9H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyZFEURSPNOGVFFY-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.81
Rot. Bonds7

About 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid

4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid (PubChem CID 122007866) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid
PubChem CID122007866
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid
SMILESCN(C)c1cccc(CNC(=O)NCCCC(=O)O)n1
InChIInChI=1S/C13H20N4O3/c1-17(2)11-6-3-5-10(16-11)9-15-13(20)14-8-4-7-12(18)19/h3,5-6H,4,7-9H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyZFEURSPNOGVFFY-UHFFFAOYSA-N
XLogP0.81
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]hexanoate
CID 75514046
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 75389178
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 71909940
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 109398549
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75388984
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 109399230
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea
CID 84593325
cis-(1S,3R)-3-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066365
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-phenylpyrazol-4-yl)urea
CID 75435309
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 75388974
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]urea
CID 84589715
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid (CID 122007866) is 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid is CN(C)c1cccc(CNC(=O)NCCCC(=O)O)n1.
What is the InChIKey of 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid?
The InChIKey is ZFEURSPNOGVFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17(2)11-6-3-5-10(16-11)9-15-13(20)14-8-4-7-12(18)19/h3,5-6H,4,7-9H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid?
4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122007866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).