3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid

C20H17N3O2 — CID 11681496

IUPAC3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid
SMILESNc1ccc2c(c1)ncn2C(CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17N3O2/c21-16-7-8-18-17(10-16)22-12-23(18)19(11-20(24)25)15-6-5-13-3-1-2-4-14(13)9-15/h1-10,12,19H,11,21H2,(H,24,25)
InChIKeyYXDSOMPZWCGVBI-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.84
Rot. Bonds4

About 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid

3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid (PubChem CID 11681496) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid
PubChem CID11681496
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid
SMILESNc1ccc2c(c1)ncn2C(CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17N3O2/c21-16-7-8-18-17(10-16)22-12-23(18)19(11-20(24)25)15-6-5-13-3-1-2-4-14(13)9-15/h1-10,12,19H,11,21H2,(H,24,25)
InChIKeyYXDSOMPZWCGVBI-UHFFFAOYSA-N
XLogP3.84
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.84
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 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid (CID 11681496) is 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid is Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid?
The InChIKey is YXDSOMPZWCGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c21-16-7-8-18-17(10-16)22-12-23(18)19(11-20(24)25)15-6-5-13-3-1-2-4-14(13)9-15/h1-10,12,19H,11,21H2,(H,24,25).
What are the key properties of 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid?
3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid has a molecular weight of 331.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 11681496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).