3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid

C16H26N4O2 — CID 95508657

IUPAC3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C16H26N4O2/c1-18(2)11-12-19(10-7-16(21)22)14-5-6-15(17-13-14)20-8-3-4-9-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,21,22)
InChIKeyHBFKXGWDXXKXOG-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.52
Rot. Bonds8

About 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid

3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid (PubChem CID 95508657) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid
PubChem CID95508657
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C16H26N4O2/c1-18(2)11-12-19(10-7-16(21)22)14-5-6-15(17-13-14)20-8-3-4-9-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,21,22)
InChIKeyHBFKXGWDXXKXOG-UHFFFAOYSA-N
XLogP1.52
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[propan-2-yl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid
CID 82310027
4-methyl-4-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pentanoic acid
CID 119357395
4-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfamoyl]butanoic acid
CID 43708063
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
2-[2-(dimethylamino)ethoxy]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55728637
6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 112837376
3-[methyl-[1-(5-nitro-2-pyridinyl)piperidine-3-carbonyl]amino]propanoic acid
CID 82033164
N-(4-hydroxyphenyl)-N-methyl-6-piperidin-1-ylpyridine-3-carboxamide
CID 84570217
3-[methyl-(2-piperidin-1-ylpyridine-3-carbonyl)amino]propanoic acid
CID 119362402
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[6-(azepan-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 53150002

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid (CID 95508657) is 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid is CN(C)CCN(CCC(=O)O)c1ccc(N2CCCC2)nc1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid?
The InChIKey is HBFKXGWDXXKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18(2)11-12-19(10-7-16(21)22)14-5-6-15(17-13-14)20-8-3-4-9-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid?
3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-(6-pyrrolidin-1-yl-3-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 95508657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).