3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid

C14H21N3O2 — CID 82309792

IUPAC3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid
SMILESC=CCC(Nc1ccc(N(C)C)nc1)C(C)C(=O)O
InChIInChI=1S/C14H21N3O2/c1-5-6-12(10(2)14(18)19)16-11-7-8-13(15-9-11)17(3)4/h5,7-10,12,16H,1,6H2,2-4H3,(H,18,19)
InChIKeyRWUOIXOCTSLCEJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.22
Rot. Bonds7

About 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid

3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid (PubChem CID 82309792) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid.

Molecular Properties

Compound Name3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid
PubChem CID82309792
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid
SMILESC=CCC(Nc1ccc(N(C)C)nc1)C(C)C(=O)O
InChIInChI=1S/C14H21N3O2/c1-5-6-12(10(2)14(18)19)16-11-7-8-13(15-9-11)17(3)4/h5,7-10,12,16H,1,6H2,2-4H3,(H,18,19)
InChIKeyRWUOIXOCTSLCEJ-UHFFFAOYSA-N
XLogP2.22
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid?
The IUPAC name of 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid (CID 82309792) is 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid.
What is the SMILES notation for 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid?
The canonical SMILES for 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid is C=CCC(Nc1ccc(N(C)C)nc1)C(C)C(=O)O.
What is the InChIKey of 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid?
The InChIKey is RWUOIXOCTSLCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-5-6-12(10(2)14(18)19)16-11-7-8-13(15-9-11)17(3)4/h5,7-10,12,16H,1,6H2,2-4H3,(H,18,19).
What are the key properties of 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid?
3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(dimethylamino)-3-pyridinyl]amino]-2-methylhex-5-enoic acid is sourced from PubChem (CID 82309792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).