benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate

C37H39N3O3 — CID 11599488

IUPACbenzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C37H39N3O3/c1-24-8-5-6-13-31(24)34-39-32(14-15-37-20-26-16-27(21-37)18-28(17-26)22-37)33(40-34)35(41)38-30-12-7-11-29(19-30)36(42)43-23-25-9-3-2-4-10-25/h2-13,19,26-28H,14-18,20-23H2,1H3,(H,38,41)(H,39,40)
InChIKeyRFFQQJHTJQYSOX-UHFFFAOYSA-N
MW573.74 g/mol
LogP8.14
Rot. Bonds9

About benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate

benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 11599488) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
PubChem CID11599488
Molecular FormulaC37H39N3O3
Molecular Weight573.74 g/mol
Exact Mass573.30
IUPAC Namebenzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C37H39N3O3/c1-24-8-5-6-13-31(24)34-39-32(14-15-37-20-26-16-27(21-37)18-28(17-26)22-37)33(40-34)35(41)38-30-12-7-11-29(19-30)36(42)43-23-25-9-3-2-4-10-25/h2-13,19,26-28H,14-18,20-23H2,1H3,(H,38,41)(H,39,40)
InChIKeyRFFQQJHTJQYSOX-UHFFFAOYSA-N
XLogP8.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11620466
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11583614
(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
CID 87950914
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
CID 18405495
3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11505466
3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405536
2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
CID 18405514
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid
CID 18405622
benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate
CID 54265492

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate (CID 11599488) is benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate is Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is RFFQQJHTJQYSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-24-8-5-6-13-31(24)34-39-32(14-15-37-20-26-16-27(21-37)18-28(17-26)22-37)33(40-34)35(41)38-30-12-7-11-29(19-30)36(42)43-23-25-9-3-2-4-10-25/h2-13,19,26-28H,14-18,20-23H2,1H3,(H,38,41)(H,39,40).
What are the key properties of benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 573.74 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 11599488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).