3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid

C28H33NO3S — CID 53238709

IUPAC3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid
SMILESCC(NC1CC(C(=O)O)C1)c1ccc(OCCCCCc2ccccc2)c(-c2cccs2)c1
InChIInChI=1S/C28H33NO3S/c1-20(29-24-17-23(18-24)28(30)31)22-13-14-26(25(19-22)27-12-8-16-33-27)32-15-7-3-6-11-21-9-4-2-5-10-21/h2,4-5,8-10,12-14,16,19-20,23-24,29H,3,6-7,11,15,17-18H2,1H3,(H,30,31)
InChIKeyAXYHUUGRYYVIRG-UHFFFAOYSA-N
MW463.64 g/mol
LogP6.72
Rot. Bonds12

About 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid

3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid (PubChem CID 53238709) has the molecular formula C28H33NO3S and a molecular weight of 463.64 g/mol. Its IUPAC name is 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid
PubChem CID53238709
Molecular FormulaC28H33NO3S
Molecular Weight463.64 g/mol
Exact Mass463.22
IUPAC Name3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid
SMILESCC(NC1CC(C(=O)O)C1)c1ccc(OCCCCCc2ccccc2)c(-c2cccs2)c1
InChIInChI=1S/C28H33NO3S/c1-20(29-24-17-23(18-24)28(30)31)22-13-14-26(25(19-22)27-12-8-16-33-27)32-15-7-3-6-11-21-9-4-2-5-10-21/h2,4-5,8-10,12-14,16,19-20,23-24,29H,3,6-7,11,15,17-18H2,1H3,(H,30,31)
InChIKeyAXYHUUGRYYVIRG-UHFFFAOYSA-N
XLogP6.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
CID 87319229
tert-butyl N-[(2R)-3-hydroxy-2-methyl-1-oxo-1-[4-(5-phenylpentoxy)-3-thiophen-2-ylanilino]propan-2-yl]carbamate
CID 140581570
1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238481
1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53237788
1-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238480
5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid
CID 147794757
1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238476
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
1-(3-phenylpropylamino)azetidine-3-carboxylic acid
CID 142773775
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10297096
4-(5-phenylpentylamino)cyclohexane-1-carboxylic acid
CID 122030961

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid (CID 53238709) is 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid is CC(NC1CC(C(=O)O)C1)c1ccc(OCCCCCc2ccccc2)c(-c2cccs2)c1.
What is the InChIKey of 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AXYHUUGRYYVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3S/c1-20(29-24-17-23(18-24)28(30)31)22-13-14-26(25(19-22)27-12-8-16-33-27)32-15-7-3-6-11-21-9-4-2-5-10-21/h2,4-5,8-10,12-14,16,19-20,23-24,29H,3,6-7,11,15,17-18H2,1H3,(H,30,31).
What are the key properties of 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid?
3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid has a molecular weight of 463.64 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(5-phenylpentoxy)-3-thiophen-2-ylphenyl]ethylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 53238709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).