2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid

C14H17N3O2 — CID 54925615

IUPAC2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CCn2ccnc2)CC(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-12-2-4-13(5-3-12)17(10-14(18)19)9-8-16-7-6-15-11-16/h2-7,11H,8-10H2,1H3,(H,18,19)
InChIKeyHSMHUEYMAXKKFJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.78
Rot. Bonds6

About 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid

2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid (PubChem CID 54925615) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
PubChem CID54925615
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CCn2ccnc2)CC(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-12-2-4-13(5-3-12)17(10-14(18)19)9-8-16-7-6-15-11-16/h2-7,11H,8-10H2,1H3,(H,18,19)
InChIKeyHSMHUEYMAXKKFJ-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid (CID 54925615) is 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid is Cc1ccc(N(CCn2ccnc2)CC(=O)O)cc1.
What is the InChIKey of 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid?
The InChIKey is HSMHUEYMAXKKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-12-2-4-13(5-3-12)17(10-14(18)19)9-8-16-7-6-15-11-16/h2-7,11H,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid?
2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 54925615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).