3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid

C18H24N4O3 — CID 10969990

IUPAC3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid
SMILESCN(C)c1cc(CO)nc(CN(CCC(=O)O)Cc2ccccn2)c1
InChIInChI=1S/C18H24N4O3/c1-21(2)17-9-15(20-16(10-17)13-23)12-22(8-6-18(24)25)11-14-5-3-4-7-19-14/h3-5,7,9-10,23H,6,8,11-13H2,1-2H3,(H,24,25)
InChIKeyAORFWFMYUBRJDO-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.51
Rot. Bonds9

About 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid

3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid (PubChem CID 10969990) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid
PubChem CID10969990
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid
SMILESCN(C)c1cc(CO)nc(CN(CCC(=O)O)Cc2ccccn2)c1
InChIInChI=1S/C18H24N4O3/c1-21(2)17-9-15(20-16(10-17)13-23)12-22(8-6-18(24)25)11-14-5-3-4-7-19-14/h3-5,7,9-10,23H,6,8,11-13H2,1-2H3,(H,24,25)
InChIKeyAORFWFMYUBRJDO-UHFFFAOYSA-N
XLogP1.51
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid with MolForge

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Related Compounds

methyl 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoate
CID 10970388
3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 11114644
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
butanoic acid;pyridin-2-ylmethanol
CID 21117383
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate
CID 139496437

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid (CID 10969990) is 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid is CN(C)c1cc(CO)nc(CN(CCC(=O)O)Cc2ccccn2)c1.
What is the InChIKey of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid?
The InChIKey is AORFWFMYUBRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21(2)17-9-15(20-16(10-17)13-23)12-22(8-6-18(24)25)11-14-5-3-4-7-19-14/h3-5,7,9-10,23H,6,8,11-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid?
3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid has a molecular weight of 344.42 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 10969990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).