3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid

C26H36N2O3 — CID 58033671

IUPAC3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(NC2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C26H36N2O3/c1-3-5-16-28(17-6-4-2)24-19-20(26(29)30)18-23(27-21-12-10-11-13-21)25(24)31-22-14-8-7-9-15-22/h7-9,14-15,18-19,21,27H,3-6,10-13,16-17H2,1-2H3,(H,29,30)
InChIKeyBVQAOWOMFYCZDJ-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.94
Rot. Bonds12

About 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid

3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid (PubChem CID 58033671) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
PubChem CID58033671
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(NC2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C26H36N2O3/c1-3-5-16-28(17-6-4-2)24-19-20(26(29)30)18-23(27-21-12-10-11-13-21)25(24)31-22-14-8-7-9-15-22/h7-9,14-15,18-19,21,27H,3-6,10-13,16-17H2,1-2H3,(H,29,30)
InChIKeyBVQAOWOMFYCZDJ-UHFFFAOYSA-N
XLogP6.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid?
The IUPAC name of 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid (CID 58033671) is 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(NC2CCCC2)c1Oc1ccccc1.
What is the InChIKey of 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid?
The InChIKey is BVQAOWOMFYCZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-3-5-16-28(17-6-4-2)24-19-20(26(29)30)18-23(27-21-12-10-11-13-21)25(24)31-22-14-8-7-9-15-22/h7-9,14-15,18-19,21,27H,3-6,10-13,16-17H2,1-2H3,(H,29,30).
What are the key properties of 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid?
3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid has a molecular weight of 424.59 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid is sourced from PubChem (CID 58033671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).