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

C39H44N4O3 — CID 122436606

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide
SMILESCc1cc(C)cc(-c2nc(-c3ccccc3C)c(-c3ccccc3C)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)c1
InChIInChI=1S/C39H44N4O3/c1-27-23-28(2)25-33(24-27)38-42-36(34-11-7-5-9-29(34)3)37(35-12-8-6-10-30(35)4)43(38)26-31-13-15-32(16-14-31)39(44)41-18-20-46-22-21-45-19-17-40/h5-16,23-25H,17-22,26,40H2,1-4H3,(H,41,44)
InChIKeyHGHXKLIKLJSPQA-UHFFFAOYSA-N
MW616.81 g/mol
LogP6.89
Rot. Bonds14

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436606) has the molecular formula C39H44N4O3 and a molecular weight of 616.81 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID122436606
Molecular FormulaC39H44N4O3
Molecular Weight616.81 g/mol
Exact Mass616.34
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide
SMILESCc1cc(C)cc(-c2nc(-c3ccccc3C)c(-c3ccccc3C)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)c1
InChIInChI=1S/C39H44N4O3/c1-27-23-28(2)25-33(24-27)38-42-36(34-11-7-5-9-29(34)3)37(35-12-8-6-10-30(35)4)43(38)26-31-13-15-32(16-14-31)39(44)41-18-20-46-22-21-45-19-17-40/h5-16,23-25H,17-22,26,40H2,1-4H3,(H,41,44)
InChIKeyHGHXKLIKLJSPQA-UHFFFAOYSA-N
XLogP6.89
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide (CID 122436606) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide is Cc1cc(C)cc(-c2nc(-c3ccccc3C)c(-c3ccccc3C)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)c1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is HGHXKLIKLJSPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O3/c1-27-23-28(2)25-33(24-27)38-42-36(34-11-7-5-9-29(34)3)37(35-12-8-6-10-30(35)4)43(38)26-31-13-15-32(16-14-31)39(44)41-18-20-46-22-21-45-19-17-40/h5-16,23-25H,17-22,26,40H2,1-4H3,(H,41,44).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 616.81 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).