3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid

C13H21N3O2 — CID 66142290

IUPAC3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cncn1C1CC1
InChIInChI=1S/C13H21N3O2/c1-3-15(4-2)11(7-13(17)18)12-8-14-9-16(12)10-5-6-10/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyFQHXRRQYZRZMOP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.08
Rot. Bonds7

About 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid

3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid (PubChem CID 66142290) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid
PubChem CID66142290
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cncn1C1CC1
InChIInChI=1S/C13H21N3O2/c1-3-15(4-2)11(7-13(17)18)12-8-14-9-16(12)10-5-6-10/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyFQHXRRQYZRZMOP-UHFFFAOYSA-N
XLogP2.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid?
The IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid (CID 66142290) is 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid.
What is the SMILES notation for 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid?
The canonical SMILES for 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid is CCN(CC)C(CC(=O)O)c1cncn1C1CC1.
What is the InChIKey of 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid?
The InChIKey is FQHXRRQYZRZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-15(4-2)11(7-13(17)18)12-8-14-9-16(12)10-5-6-10/h8-11H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid?
3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid is sourced from PubChem (CID 66142290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).