3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate

C16H25NO4 — CID 42233463

IUPAC3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate
SMILESCC[NH+](CC)CCOc1ccc(CCC(=O)[O-])cc1OC
InChIInChI=1S/C16H25NO4/c1-4-17(5-2)10-11-21-14-8-6-13(7-9-16(18)19)12-15(14)20-3/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,18,19)
InChIKeyBJPQKRLQSYREEC-UHFFFAOYSA-N
MW295.38 g/mol
LogP-0.32
Rot. Bonds10

About 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate

3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate (PubChem CID 42233463) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate.

Molecular Properties

Compound Name3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate
PubChem CID42233463
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate
SMILESCC[NH+](CC)CCOc1ccc(CCC(=O)[O-])cc1OC
InChIInChI=1S/C16H25NO4/c1-4-17(5-2)10-11-21-14-8-6-13(7-9-16(18)19)12-15(14)20-3/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,18,19)
InChIKeyBJPQKRLQSYREEC-UHFFFAOYSA-N
XLogP-0.32
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
CID 9152045
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
CID 28830380
4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate
CID 42308252
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
2-[3-(3-methoxy-4-propoxyphenyl)propanoylamino]acetic acid
CID 92924035
3-(4-ethoxy-3-methoxyphenyl)-N-ethylpropanamide
CID 58655084
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate?
The IUPAC name of 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate (CID 42233463) is 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate.
What is the SMILES notation for 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate?
The canonical SMILES for 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate is CC[NH+](CC)CCOc1ccc(CCC(=O)[O-])cc1OC.
What is the InChIKey of 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate?
The InChIKey is BJPQKRLQSYREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-17(5-2)10-11-21-14-8-6-13(7-9-16(18)19)12-15(14)20-3/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate?
3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate has a molecular weight of 295.38 g/mol, XLogP of -0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate is sourced from PubChem (CID 42233463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).