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

C32H37N3O3 — CID 11620466

IUPACethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3C)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H37N3O3/c1-3-38-31(37)24-8-6-9-25(16-24)33-30(36)28-27(34-29(35-28)26-10-5-4-7-20(26)2)11-12-32-17-21-13-22(18-32)15-23(14-21)19-32/h4-10,16,21-23H,3,11-15,17-19H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyXTVWAULFJNELKC-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.96
Rot. Bonds8

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

ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 11620466) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
PubChem CID11620466
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Nameethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3C)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H37N3O3/c1-3-38-31(37)24-8-6-9-25(16-24)33-30(36)28-27(34-29(35-28)26-10-5-4-7-20(26)2)11-12-32-17-21-13-22(18-32)15-23(14-21)19-32/h4-10,16,21-23H,3,11-15,17-19H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyXTVWAULFJNELKC-UHFFFAOYSA-N
XLogP6.96
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate (CID 11620466) is ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3C)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is XTVWAULFJNELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-3-38-31(37)24-8-6-9-25(16-24)33-30(36)28-27(34-29(35-28)26-10-5-4-7-20(26)2)11-12-32-17-21-13-22(18-32)15-23(14-21)19-32/h4-10,16,21-23H,3,11-15,17-19H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 511.67 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 11620466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).