N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

C39H38N6O5 — CID 122436734

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3cc(C#N)cc(C#N)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H38N6O5/c1-47-34-11-7-30(8-12-34)36-37(31-9-13-35(48-2)14-10-31)45(38(44-36)33-22-28(24-41)21-29(23-33)25-42)26-27-3-5-32(6-4-27)39(46)43-16-18-50-20-19-49-17-15-40/h3-14,21-23H,15-20,26,40H2,1-2H3,(H,43,46)
InChIKeyHCQXLYHPDBPFBA-UHFFFAOYSA-N
MW670.77 g/mol
LogP5.41
Rot. Bonds16

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436734) has the molecular formula C39H38N6O5 and a molecular weight of 670.77 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID122436734
Molecular FormulaC39H38N6O5
Molecular Weight670.77 g/mol
Exact Mass670.29
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3cc(C#N)cc(C#N)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H38N6O5/c1-47-34-11-7-30(8-12-34)36-37(31-9-13-35(48-2)14-10-31)45(38(44-36)33-22-28(24-41)21-29(23-33)25-42)26-27-3-5-32(6-4-27)39(46)43-16-18-50-20-19-49-17-15-40/h3-14,21-23H,15-20,26,40H2,1-2H3,(H,43,46)
InChIKeyHCQXLYHPDBPFBA-UHFFFAOYSA-N
XLogP5.41
TPSA157.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436734) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3cc(C#N)cc(C#N)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is HCQXLYHPDBPFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O5/c1-47-34-11-7-30(8-12-34)36-37(31-9-13-35(48-2)14-10-31)45(38(44-36)33-22-28(24-41)21-29(23-33)25-42)26-27-3-5-32(6-4-27)39(46)43-16-18-50-20-19-49-17-15-40/h3-14,21-23H,15-20,26,40H2,1-2H3,(H,43,46).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 670.77 g/mol, XLogP of 5.41, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).