4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid

C31H37NO5 — CID 23546291

IUPAC4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCCCCc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H37NO5/c33-30(34)15-6-8-21-32(24-26-16-18-28(19-17-26)31(35)36)22-20-27-13-4-5-14-29(27)37-23-9-7-12-25-10-2-1-3-11-25/h1-5,10-11,13-14,16-19H,6-9,12,15,20-24H2,(H,33,34)(H,35,36)
InChIKeyPIAMRUWVKJVJEZ-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.09
Rot. Bonds17

About 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546291) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID23546291
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCCCCc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H37NO5/c33-30(34)15-6-8-21-32(24-26-16-18-28(19-17-26)31(35)36)22-20-27-13-4-5-14-29(27)37-23-9-7-12-25-10-2-1-3-11-25/h1-5,10-11,13-14,16-19H,6-9,12,15,20-24H2,(H,33,34)(H,35,36)
InChIKeyPIAMRUWVKJVJEZ-UHFFFAOYSA-N
XLogP6.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
CID 23546401

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 23546291) is 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)CCCCN(CCc1ccccc1OCCCCc1ccccc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is PIAMRUWVKJVJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c33-30(34)15-6-8-21-32(24-26-16-18-28(19-17-26)31(35)36)22-20-27-13-4-5-14-29(27)37-23-9-7-12-25-10-2-1-3-11-25/h1-5,10-11,13-14,16-19H,6-9,12,15,20-24H2,(H,33,34)(H,35,36).
What are the key properties of 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.09, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).