4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate

C18H21NO3 — CID 42232974

IUPAC4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
SMILESC[NH+](CCCOc1ccc(C(=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-19(14-15-6-3-2-4-7-15)12-5-13-22-17-10-8-16(9-11-17)18(20)21/h2-4,6-11H,5,12-14H2,1H3,(H,20,21)
InChIKeyXTQLNKJMWLNNOP-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.53
Rot. Bonds8

About 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate

4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate (PubChem CID 42232974) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
PubChem CID42232974
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
SMILESC[NH+](CCCOc1ccc(C(=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-19(14-15-6-3-2-4-7-15)12-5-13-22-17-10-8-16(9-11-17)18(20)21/h2-4,6-11H,5,12-14H2,1H3,(H,20,21)
InChIKeyXTQLNKJMWLNNOP-UHFFFAOYSA-N
XLogP0.53
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42180573
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
4-(7,7,7-triphenylheptoxy)benzoate
CID 101047769
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 9003143
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
[2-(benzylamino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 2462349
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
dodecylazanium;4-hexoxybenzoate
CID 141267494
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate?
The IUPAC name of 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate (CID 42232974) is 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate.
What is the SMILES notation for 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate?
The canonical SMILES for 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate is C[NH+](CCCOc1ccc(C(=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate?
The InChIKey is XTQLNKJMWLNNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19(14-15-6-3-2-4-7-15)12-5-13-22-17-10-8-16(9-11-17)18(20)21/h2-4,6-11H,5,12-14H2,1H3,(H,20,21).
What are the key properties of 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate?
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate has a molecular weight of 299.37 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate is sourced from PubChem (CID 42232974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).