4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide

C28H33N3O3 — CID 146173834

IUPAC4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide
SMILESCCCCc1ccc(/N=N/c2ccc(CCCC(=O)NCc3ccc(OC)c(O)c3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-3-4-6-21-9-14-24(15-10-21)30-31-25-16-11-22(12-17-25)7-5-8-28(33)29-20-23-13-18-27(34-2)26(32)19-23/h9-19,32H,3-8,20H2,1-2H3,(H,29,33)/b31-30+
InChIKeyOHCVQWRUXLESDK-NVQSTNCTSA-N
MW459.59 g/mol
LogP6.80
Rot. Bonds12

About 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide

4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide (PubChem CID 146173834) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide
PubChem CID146173834
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide
SMILESCCCCc1ccc(/N=N/c2ccc(CCCC(=O)NCc3ccc(OC)c(O)c3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-3-4-6-21-9-14-24(15-10-21)30-31-25-16-11-22(12-17-25)7-5-8-28(33)29-20-23-13-18-27(34-2)26(32)19-23/h9-19,32H,3-8,20H2,1-2H3,(H,29,33)/b31-30+
InChIKeyOHCVQWRUXLESDK-NVQSTNCTSA-N
XLogP6.80
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210
2-cyano-N-[(3-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 20985064
N-[[4-[2-(dimethylamino)ethyl]-3-methoxyphenyl]methyl]nonanamide
CID 67659751
N-[(5-ethyl-2-methoxyphenyl)methyl]pentanamide
CID 110781781
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 44589214
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide (CID 146173834) is 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide is CCCCc1ccc(/N=N/c2ccc(CCCC(=O)NCc3ccc(OC)c(O)c3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide?
The InChIKey is OHCVQWRUXLESDK-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-4-6-21-9-14-24(15-10-21)30-31-25-16-11-22(12-17-25)7-5-8-28(33)29-20-23-13-18-27(34-2)26(32)19-23/h9-19,32H,3-8,20H2,1-2H3,(H,29,33)/b31-30+.
What are the key properties of 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide?
4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide has a molecular weight of 459.59 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-butylphenyl)diazenyl]phenyl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 146173834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).