2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid

C12H21N3O3 — CID 21303381

IUPAC2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cnc(CC(OCCNC)C(=O)O)c1
InChIInChI=1S/C12H21N3O3/c1-3-5-15-8-10(14-9-15)7-11(12(16)17)18-6-4-13-2/h8-9,11,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyZVHHWSNDCRFPAT-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.52
Rot. Bonds9

About 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid

2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid (PubChem CID 21303381) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid
PubChem CID21303381
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cnc(CC(OCCNC)C(=O)O)c1
InChIInChI=1S/C12H21N3O3/c1-3-5-15-8-10(14-9-15)7-11(12(16)17)18-6-4-13-2/h8-9,11,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyZVHHWSNDCRFPAT-UHFFFAOYSA-N
XLogP0.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid (CID 21303381) is 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid is CCCn1cnc(CC(OCCNC)C(=O)O)c1.
What is the InChIKey of 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid?
The InChIKey is ZVHHWSNDCRFPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-5-15-8-10(14-9-15)7-11(12(16)17)18-6-4-13-2/h8-9,11,13H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid?
2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethoxy]-3-(1-propylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 21303381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).