3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate

C12H17NO4 — CID 42180813

IUPAC3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1OCC[NH+](C)C
InChIInChI=1S/C12H17NO4/c1-13(2)6-7-17-11-8-9(12(14)15)4-5-10(11)16-3/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyRAVLWXNFGXEMBA-UHFFFAOYSA-N
MW239.27 g/mol
LogP-1.42
Rot. Bonds6

About 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate

3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate (PubChem CID 42180813) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate.

Molecular Properties

Compound Name3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
PubChem CID42180813
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1OCC[NH+](C)C
InChIInChI=1S/C12H17NO4/c1-13(2)6-7-17-11-8-9(12(14)15)4-5-10(11)16-3/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyRAVLWXNFGXEMBA-UHFFFAOYSA-N
XLogP-1.42
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
CID 42338947
3-ethoxy-4-methoxybenzoate
CID 7020473
2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
CID 42252513
2-[4-[[(3,4-dimethoxybenzoyl)amino]methyl]phenoxy]ethyl-dimethylazanium
CID 25273209
4-methoxy-3-pentoxybenzamide
CID 82041442
4-[(4-bromophenyl)methoxy]-3-methoxybenzoate
CID 8706948
3-fluoro-4-methoxybenzoate
CID 4251674
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
4-butoxy-3-methoxybenzamide
CID 47102628

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate?
The IUPAC name of 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate (CID 42180813) is 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate.
What is the SMILES notation for 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate?
The canonical SMILES for 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate is COc1ccc(C(=O)[O-])cc1OCC[NH+](C)C.
What is the InChIKey of 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate?
The InChIKey is RAVLWXNFGXEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(2)6-7-17-11-8-9(12(14)15)4-5-10(11)16-3/h4-5,8H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate?
3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate has a molecular weight of 239.27 g/mol, XLogP of -1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate is sourced from PubChem (CID 42180813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).