3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid

C22H24N2O3 — CID 91370976

IUPAC3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(/N=C2/C=CCC2)c1Oc1ccccc1
InChIInChI=1S/C22H24N2O3/c1-2-3-13-23-19-14-16(22(25)26)15-20(24-17-9-7-8-10-17)21(19)27-18-11-5-4-6-12-18/h4-7,9,11-12,14-15,23H,2-3,8,10,13H2,1H3,(H,25,26)/b24-17-
InChIKeyBLLWSSUWYKKBMC-ULJHMMPZSA-N
MW364.45 g/mol
LogP5.81
Rot. Bonds8

About 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid

3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid (PubChem CID 91370976) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid
PubChem CID91370976
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(/N=C2/C=CCC2)c1Oc1ccccc1
InChIInChI=1S/C22H24N2O3/c1-2-3-13-23-19-14-16(22(25)26)15-20(24-17-9-7-8-10-17)21(19)27-18-11-5-4-6-12-18/h4-7,9,11-12,14-15,23H,2-3,8,10,13H2,1H3,(H,25,26)/b24-17-
InChIKeyBLLWSSUWYKKBMC-ULJHMMPZSA-N
XLogP5.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid?
The IUPAC name of 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid (CID 91370976) is 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid is CCCCNc1cc(C(=O)O)cc(/N=C2/C=CCC2)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid?
The InChIKey is BLLWSSUWYKKBMC-ULJHMMPZSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-3-13-23-19-14-16(22(25)26)15-20(24-17-9-7-8-10-17)21(19)27-18-11-5-4-6-12-18/h4-7,9,11-12,14-15,23H,2-3,8,10,13H2,1H3,(H,25,26)/b24-17-.
What are the key properties of 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid?
3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid has a molecular weight of 364.45 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid is sourced from PubChem (CID 91370976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).