N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide

C26H29BrN2O — CID 3343388

IUPACN-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)cc1
InChIInChI=1S/C26H29BrN2O/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)26(30)29-25-18-17-24(27)19-28-25/h9-19H,2-8H2,1H3,(H,28,29,30)
InChIKeyPTQYVLHPCSOJKK-UHFFFAOYSA-N
MW465.44 g/mol
LogP7.67
Rot. Bonds10

About N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide

N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide (PubChem CID 3343388) has the molecular formula C26H29BrN2O and a molecular weight of 465.44 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide
PubChem CID3343388
Molecular FormulaC26H29BrN2O
Molecular Weight465.44 g/mol
Exact Mass464.15
IUPAC NameN-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)cc1
InChIInChI=1S/C26H29BrN2O/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)26(30)29-25-18-17-24(27)19-28-25/h9-19H,2-8H2,1H3,(H,28,29,30)
InChIKeyPTQYVLHPCSOJKK-UHFFFAOYSA-N
XLogP7.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-pyridinyl)-4-(diethylaminomethyl)benzamide
CID 52636966
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4-bromo-N-[5-(butylamino)-2-pyridinyl]benzamide
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N-(5-bromo-2-pyridinyl)-4-iodobenzamide
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CID 60522017
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-pentylbenzamide
CID 46890697
N-(5-bromo-2-pyridinyl)-4-methylsulfonylbenzamide
CID 60650971
4-(4-dodecylphenyl)benzoic acid
CID 3092136
N-[3,5-bis[[6-(4-pentylphenyl)pyridine-3-carbonyl]amino]phenyl]-6-(4-pentylphenyl)pyridine-3-carboxamide
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4-pentylbenzoyl bromide
CID 87349955
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide (CID 3343388) is N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide is CCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide?
The InChIKey is PTQYVLHPCSOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)26(30)29-25-18-17-24(27)19-28-25/h9-19H,2-8H2,1H3,(H,28,29,30).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide?
N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide has a molecular weight of 465.44 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-(4-octylphenyl)benzamide is sourced from PubChem (CID 3343388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).