4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid

C12H15NO5 — CID 62326859

IUPAC4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
SMILESCNC(=O)CCOc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H15NO5/c1-13-11(14)5-6-18-10-7-8(12(15)16)3-4-9(10)17-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDHHQBYRFXBVCPS-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.91
Rot. Bonds6

About 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid

4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid (PubChem CID 62326859) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
PubChem CID62326859
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
SMILESCNC(=O)CCOc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H15NO5/c1-13-11(14)5-6-18-10-7-8(12(15)16)3-4-9(10)17-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDHHQBYRFXBVCPS-UHFFFAOYSA-N
XLogP0.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid 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-methoxy-3-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 24709160
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-methoxy-3-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 79726833
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-N-methylpropanamide
CID 78936627
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid?
The IUPAC name of 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid (CID 62326859) is 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid?
The canonical SMILES for 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid is CNC(=O)CCOc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid?
The InChIKey is DHHQBYRFXBVCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-13-11(14)5-6-18-10-7-8(12(15)16)3-4-9(10)17-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid?
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 62326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).