2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid

C16H23N3O2 — CID 11508797

IUPAC2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid
SMILESCN1C(C)(C)N=C(N(CC(=O)O)c2ccccc2)C1(C)C
InChIInChI=1S/C16H23N3O2/c1-15(2)14(17-16(3,4)18(15)5)19(11-13(20)21)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,20,21)
InChIKeyAEXJIIMAOSSAIG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.44
Rot. Bonds3

About 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid

2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid (PubChem CID 11508797) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid
PubChem CID11508797
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid
SMILESCN1C(C)(C)N=C(N(CC(=O)O)c2ccccc2)C1(C)C
InChIInChI=1S/C16H23N3O2/c1-15(2)14(17-16(3,4)18(15)5)19(11-13(20)21)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,20,21)
InChIKeyAEXJIIMAOSSAIG-UHFFFAOYSA-N
XLogP2.44
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid?
The IUPAC name of 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid (CID 11508797) is 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid?
The canonical SMILES for 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid is CN1C(C)(C)N=C(N(CC(=O)O)c2ccccc2)C1(C)C.
What is the InChIKey of 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid?
The InChIKey is AEXJIIMAOSSAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-15(2)14(17-16(3,4)18(15)5)19(11-13(20)21)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,20,21).
What are the key properties of 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid?
2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid has a molecular weight of 289.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1,2,2,5,5-pentamethylimidazol-4-yl)anilino)acetic acid is sourced from PubChem (CID 11508797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).