4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid

C17H18N2O3 — CID 162668419

IUPAC4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
SMILESNc1ncc(-c2ccc(C(=O)O)cc2)cc1OCC1CCC1
InChIInChI=1S/C17H18N2O3/c18-16-15(22-10-11-2-1-3-11)8-14(9-19-16)12-4-6-13(7-5-12)17(20)21/h4-9,11H,1-3,10H2,(H2,18,19)(H,20,21)
InChIKeyLXHGPBLWEDJNPU-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.21
Rot. Bonds5

About 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid

4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid (PubChem CID 162668419) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
PubChem CID162668419
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
SMILESNc1ncc(-c2ccc(C(=O)O)cc2)cc1OCC1CCC1
InChIInChI=1S/C17H18N2O3/c18-16-15(22-10-11-2-1-3-11)8-14(9-19-16)12-4-6-13(7-5-12)17(20)21/h4-9,11H,1-3,10H2,(H2,18,19)(H,20,21)
InChIKeyLXHGPBLWEDJNPU-UHFFFAOYSA-N
XLogP3.21
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid (CID 162668419) is 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid is Nc1ncc(-c2ccc(C(=O)O)cc2)cc1OCC1CCC1.
What is the InChIKey of 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
The InChIKey is LXHGPBLWEDJNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-16-15(22-10-11-2-1-3-11)8-14(9-19-16)12-4-6-13(7-5-12)17(20)21/h4-9,11H,1-3,10H2,(H2,18,19)(H,20,21).
What are the key properties of 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid?
4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 162668419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).