N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide

C43H23N3O2 — CID 20818459

IUPACN-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(CN(C(C)=O)c2ccccc2-c2nc(-c3ccccc3)[nH]c2C)cc1
InChIInChI=1S/C43H23N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-33-48-39-31-29-37(30-32-39)34-46(36(3)47)41-28-23-22-27-40(41)42-35(2)44-43(45-42)38-25-20-19-21-26-38/h1,19-23,25-32H,34H2,2-3H3,(H,44,45)
InChIKeyOOGIBODDLTUYQT-UHFFFAOYSA-N
MW613.68 g/mol
LogP5.60
Rot. Bonds6

About N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide

N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide (PubChem CID 20818459) has the molecular formula C43H23N3O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide
PubChem CID20818459
Molecular FormulaC43H23N3O2
Molecular Weight613.68 g/mol
Exact Mass613.18
IUPAC NameN-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(CN(C(C)=O)c2ccccc2-c2nc(-c3ccccc3)[nH]c2C)cc1
InChIInChI=1S/C43H23N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-33-48-39-31-29-37(30-32-39)34-46(36(3)47)41-28-23-22-27-40(41)42-35(2)44-43(45-42)38-25-20-19-21-26-38/h1,19-23,25-32H,34H2,2-3H3,(H,44,45)
InChIKeyOOGIBODDLTUYQT-UHFFFAOYSA-N
XLogP5.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide?
The IUPAC name of N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide (CID 20818459) is N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide is C#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(CN(C(C)=O)c2ccccc2-c2nc(-c3ccccc3)[nH]c2C)cc1.
What is the InChIKey of N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide?
The InChIKey is OOGIBODDLTUYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-33-48-39-31-29-37(30-32-39)34-46(36(3)47)41-28-23-22-27-40(41)42-35(2)44-43(45-42)38-25-20-19-21-26-38/h1,19-23,25-32H,34H2,2-3H3,(H,44,45).
What are the key properties of N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide?
N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide has a molecular weight of 613.68 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)methyl]acetamide is sourced from PubChem (CID 20818459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).