About N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide (PubChem CID 20585893) has the molecular formula C38H37N5O3
and a molecular weight of 611.75 g/mol. Its IUPAC name is N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide |
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| PubChem CID | 20585893 |
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| Molecular Formula | C38H37N5O3 |
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| Molecular Weight | 611.75 g/mol |
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| Exact Mass | 611.29 |
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| IUPAC Name | N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide |
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| SMILES | [C-]#[N+]c1ccc2c(c1)nc(CN(C(=O)c1ccc(C)cc1)c1ccc(OC3CCCCC3)cc1)n2CC(=O)Nc1ccc(C)cc1 |
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| InChI | InChI=1S/C38H37N5O3/c1-26-9-13-28(14-10-26)38(45)42(31-18-20-33(21-19-31)46-32-7-5-4-6-8-32)24-36-41-34-23-30(39-3)17-22-35(34)43(36)25-37(44)40-29-15-11-27(2)12-16-29/h9-23,32H,4-8,24-25H2,1-2H3,(H,40,44) |
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| InChIKey | IBQVCJSETPJZAA-UHFFFAOYSA-N |
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| XLogP | 8.40 |
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| TPSA | 80.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.75 |
| LogP ≤ 5 | 8.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide (CID 20585893) is N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide is [C-]#[N+]c1ccc2c(c1)nc(CN(C(=O)c1ccc(C)cc1)c1ccc(OC3CCCCC3)cc1)n2CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The InChIKey is IBQVCJSETPJZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O3/c1-26-9-13-28(14-10-26)38(45)42(31-18-20-33(21-19-31)46-32-7-5-4-6-8-32)24-36-41-34-23-30(39-3)17-22-35(34)43(36)25-37(44)40-29-15-11-27(2)12-16-29/h9-23,32H,4-8,24-25H2,1-2H3,(H,40,44).
What are the key properties of N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide has a molecular weight of 611.75 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexyloxyphenyl)-N-[[5-isocyano-1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 20585893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).