butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate

C21H27N2O3+ — CID 8877385

IUPACbutyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[n+]2ccc(CCC)cc2)cc1
InChIInChI=1S/C21H26N2O3/c1-3-5-15-26-21(25)18-7-9-19(10-8-18)22-20(24)16-23-13-11-17(6-4-2)12-14-23/h7-14H,3-6,15-16H2,1-2H3/p+1
InChIKeyGHLODCKAZXFTMC-UHFFFAOYSA-O
MW355.46 g/mol
LogP3.52
Rot. Bonds9

About butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate

butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 8877385) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID8877385
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Namebutyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[n+]2ccc(CCC)cc2)cc1
InChIInChI=1S/C21H26N2O3/c1-3-5-15-26-21(25)18-7-9-19(10-8-18)22-20(24)16-23-13-11-17(6-4-2)12-14-23/h7-14H,3-6,15-16H2,1-2H3/p+1
InChIKeyGHLODCKAZXFTMC-UHFFFAOYSA-O
XLogP3.52
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8717619
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
N-(4-phenyldiazenylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877264
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 8877385) is butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C[n+]2ccc(CCC)cc2)cc1.
What is the InChIKey of butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is GHLODCKAZXFTMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-3-5-15-26-21(25)18-7-9-19(10-8-18)22-20(24)16-23-13-11-17(6-4-2)12-14-23/h7-14H,3-6,15-16H2,1-2H3/p+1.
What are the key properties of butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 355.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8877385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).