3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid

C16H21N3O2 — CID 62736050

IUPAC3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid
SMILESCCn1ccnc1CN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H21N3O2/c1-3-18-11-9-17-15(18)12-19(10-8-16(20)21)14-6-4-13(2)5-7-14/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,21)
InChIKeyDYPXIJOZNTVKEV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds7

About 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid

3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid (PubChem CID 62736050) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid
PubChem CID62736050
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid
SMILESCCn1ccnc1CN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H21N3O2/c1-3-18-11-9-17-15(18)12-19(10-8-16(20)21)14-6-4-13(2)5-7-14/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,21)
InChIKeyDYPXIJOZNTVKEV-UHFFFAOYSA-N
XLogP2.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
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 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid (CID 62736050) is 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid is CCn1ccnc1CN(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid?
The InChIKey is DYPXIJOZNTVKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-18-11-9-17-15(18)12-19(10-8-16(20)21)14-6-4-13(2)5-7-14/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,21).
What are the key properties of 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid?
3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid is sourced from PubChem (CID 62736050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).