4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid

C38H43N3O6 — CID 10439099

IUPAC4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)38(44)39-32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)
InChIKeyXRAJFRFREYWUFE-UHFFFAOYSA-N
MW637.78 g/mol
LogP6.83
Rot. Bonds15

About 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid

4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid (PubChem CID 10439099) has the molecular formula C38H43N3O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid
PubChem CID10439099
Molecular FormulaC38H43N3O6
Molecular Weight637.78 g/mol
Exact Mass637.32
IUPAC Name4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)38(44)39-32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)
InChIKeyXRAJFRFREYWUFE-UHFFFAOYSA-N
XLogP6.83
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085521
1-(2-methoxyphenyl)-4-[2-(4-methylphenoxy)-2-phenylethyl]piperazine
CID 58057984
potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate
CID 23700470
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109029549
N-(2-methoxyphenyl)-4-[4-(4-methylphenoxy)butanoylamino]benzamide
CID 7998969
4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 51354851
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 17383685
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methoxy]benzoic acid
CID 20985299
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid (CID 10439099) is 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid is COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid?
The InChIKey is XRAJFRFREYWUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)38(44)39-32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43).
What are the key properties of 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid?
4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid has a molecular weight of 637.78 g/mol, XLogP of 6.83, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).