3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid

C20H24N2O4 — CID 155281674

IUPAC3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid
SMILESCCC(C)c1ccccc1OCCCC(=O)Nc1cnccc1C(=O)O
InChIInChI=1S/C20H24N2O4/c1-3-14(2)15-7-4-5-8-18(15)26-12-6-9-19(23)22-17-13-21-11-10-16(17)20(24)25/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFIGXHSXCWZANFN-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.09
Rot. Bonds9

About 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid

3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid (PubChem CID 155281674) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid
PubChem CID155281674
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid
SMILESCCC(C)c1ccccc1OCCCC(=O)Nc1cnccc1C(=O)O
InChIInChI=1S/C20H24N2O4/c1-3-14(2)15-7-4-5-8-18(15)26-12-6-9-19(23)22-17-13-21-11-10-16(17)20(24)25/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFIGXHSXCWZANFN-UHFFFAOYSA-N
XLogP4.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 124886454
3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 892447
2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoic acid
CID 839384
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-5-methylbenzoic acid
CID 2914637
N-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4004160
3-[(2-propoxyacetyl)amino]pyridine-4-carboxylic acid
CID 107938048
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585
4-(2-ethoxyphenoxy)-N-(2-ethoxyphenyl)butanamide
CID 7935064
N'-[2-(2-butan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955561
5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119240265
N-[2-[4-(2-methylphenoxy)butanoylamino]phenyl]pyridine-3-carboxamide
CID 108925317

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid (CID 155281674) is 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid is CCC(C)c1ccccc1OCCCC(=O)Nc1cnccc1C(=O)O.
What is the InChIKey of 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid?
The InChIKey is FIGXHSXCWZANFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-14(2)15-7-4-5-8-18(15)26-12-6-9-19(23)22-17-13-21-11-10-16(17)20(24)25/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid?
3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).