3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid

C26H28N2O4 — CID 70235750

IUPAC3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccc(N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O4/c1-31-24-13-12-22(16-25(24)32-23-10-2-3-11-23)28(17-18-6-4-8-20(27)14-18)21-9-5-7-19(15-21)26(29)30/h4-9,12-16,23H,2-3,10-11,17,27H2,1H3,(H,29,30)
InChIKeyDJESEGCSILINKA-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.64
Rot. Bonds8

About 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid

3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid (PubChem CID 70235750) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
PubChem CID70235750
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccc(N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O4/c1-31-24-13-12-22(16-25(24)32-23-10-2-3-11-23)28(17-18-6-4-8-20(27)14-18)21-9-5-7-19(15-21)26(29)30/h4-9,12-16,23H,2-3,10-11,17,27H2,1H3,(H,29,30)
InChIKeyDJESEGCSILINKA-UHFFFAOYSA-N
XLogP5.64
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The IUPAC name of 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid (CID 70235750) is 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid.
What is the SMILES notation for 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The canonical SMILES for 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid is COc1ccc(N(Cc2cccc(N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1.
What is the InChIKey of 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The InChIKey is DJESEGCSILINKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-24-13-12-22(16-25(24)32-23-10-2-3-11-23)28(17-18-6-4-8-20(27)14-18)21-9-5-7-19(15-21)26(29)30/h4-9,12-16,23H,2-3,10-11,17,27H2,1H3,(H,29,30).
What are the key properties of 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid is sourced from PubChem (CID 70235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).