2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid

C16H18N2O3 — CID 81037807

IUPAC2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2ccncc2)c(C(=O)O)c(C)n1
InChIInChI=1S/C16H18N2O3/c1-11-10-14(15(16(19)20)12(2)18-11)21-9-3-4-13-5-7-17-8-6-13/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyVLNBMYMBCLUDQP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.80
Rot. Bonds6

About 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid

2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid (PubChem CID 81037807) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid
PubChem CID81037807
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2ccncc2)c(C(=O)O)c(C)n1
InChIInChI=1S/C16H18N2O3/c1-11-10-14(15(16(19)20)12(2)18-11)21-9-3-4-13-5-7-17-8-6-13/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyVLNBMYMBCLUDQP-UHFFFAOYSA-N
XLogP2.80
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
CID 81037735
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboximidamide
CID 81036309
2,6-dimethyl-4-pentoxypyridine-3-carboxylic acid
CID 81053245
2,6-dimethyl-4-phenylmethoxypyridine-3-carboxylic acid
CID 81053468
3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 62702591
2,6-dimethyl-4-(3-phenylpropoxy)pyridine-3-carboximidamide
CID 81036918
4-(3-methoxy-3-methylbutoxy)-2,6-dimethylpyridine-3-carboxylic acid
CID 106668269
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
[6-methyl-4-(3-pyridin-4-ylpropoxy)-3-pyridinyl]methanamine
CID 81254097
5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine
CID 81235009
2-methyl-4-(3-pyridin-4-ylpropoxy)-1H-pyrimidin-6-one
CID 103240796
3-(chloromethyl)-4,6-dimethyl-2-(3-pyridin-4-ylpropoxy)pyridine
CID 61269144

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid (CID 81037807) is 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid is Cc1cc(OCCCc2ccncc2)c(C(=O)O)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid?
The InChIKey is VLNBMYMBCLUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-10-14(15(16(19)20)12(2)18-11)21-9-3-4-13-5-7-17-8-6-13/h5-8,10H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid?
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 81037807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).