2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid

C20H20ClN3O2 — CID 21256211

IUPAC2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid
SMILESCN(C)c1ccccc1-c1nc(Cl)c(CC(=O)O)n1Cc1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-23(2)16-11-7-6-10-15(16)20-22-19(21)17(12-18(25)26)24(20)13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,25,26)
InChIKeyYPQAZLKWBCJJLI-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.94
Rot. Bonds6

About 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid

2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid (PubChem CID 21256211) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid
PubChem CID21256211
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid
SMILESCN(C)c1ccccc1-c1nc(Cl)c(CC(=O)O)n1Cc1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-23(2)16-11-7-6-10-15(16)20-22-19(21)17(12-18(25)26)24(20)13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,25,26)
InChIKeyYPQAZLKWBCJJLI-UHFFFAOYSA-N
XLogP3.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid (CID 21256211) is 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid is CN(C)c1ccccc1-c1nc(Cl)c(CC(=O)O)n1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid?
The InChIKey is YPQAZLKWBCJJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-23(2)16-11-7-6-10-15(16)20-22-19(21)17(12-18(25)26)24(20)13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid?
2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid has a molecular weight of 369.85 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid is sourced from PubChem (CID 21256211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).