2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid

C18H16ClN3O2 — CID 13075859

IUPAC2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
SMILESNc1ccc(-c2nc(Cl)c(CC(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C18H16ClN3O2/c19-17-15(10-16(23)24)22(11-12-4-2-1-3-5-12)18(21-17)13-6-8-14(20)9-7-13/h1-9H,10-11,20H2,(H,23,24)
InChIKeySQEONMDPCGGJEW-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.46
Rot. Bonds5

About 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid

2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid (PubChem CID 13075859) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
PubChem CID13075859
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
SMILESNc1ccc(-c2nc(Cl)c(CC(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C18H16ClN3O2/c19-17-15(10-16(23)24)22(11-12-4-2-1-3-5-12)18(21-17)13-6-8-14(20)9-7-13/h1-9H,10-11,20H2,(H,23,24)
InChIKeySQEONMDPCGGJEW-UHFFFAOYSA-N
XLogP3.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid (CID 13075859) is 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid is Nc1ccc(-c2nc(Cl)c(CC(=O)O)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid?
The InChIKey is SQEONMDPCGGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-17-15(10-16(23)24)22(11-12-4-2-1-3-5-12)18(21-17)13-6-8-14(20)9-7-13/h1-9H,10-11,20H2,(H,23,24).
What are the key properties of 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid?
2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid has a molecular weight of 341.80 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid is sourced from PubChem (CID 13075859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).