About N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 89035228) has the molecular formula C29H37Cl2N5O2
and a molecular weight of 558.55 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide |
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| PubChem CID | 89035228 |
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| Molecular Formula | C29H37Cl2N5O2 |
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| Molecular Weight | 558.55 g/mol |
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| Exact Mass | 557.23 |
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| IUPAC Name | N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide |
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| SMILES | C=C(Nc1cc2c(cc1Cl)nc(Nc1cc(CNC(=O)C3(C)CCCCC3)ccc1Cl)n2C)OC(C)(C)C |
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| InChI | InChI=1S/C29H37Cl2N5O2/c1-18(38-28(2,3)4)33-23-16-25-24(15-21(23)31)35-27(36(25)6)34-22-14-19(10-11-20(22)30)17-32-26(37)29(5)12-8-7-9-13-29/h10-11,14-16,33H,1,7-9,12-13,17H2,2-6H3,(H,32,37)(H,34,35) |
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| InChIKey | HKPVKFWFSVTMRG-UHFFFAOYSA-N |
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| XLogP | 7.91 |
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| TPSA | 80.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.55 |
| LogP ≤ 5 | 7.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Analyze N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide (CID 89035228) is N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide is C=C(Nc1cc2c(cc1Cl)nc(Nc1cc(CNC(=O)C3(C)CCCCC3)ccc1Cl)n2C)OC(C)(C)C.
What is the InChIKey of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is HKPVKFWFSVTMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N5O2/c1-18(38-28(2,3)4)33-23-16-25-24(15-21(23)31)35-27(36(25)6)34-22-14-19(10-11-20(22)30)17-32-26(37)29(5)12-8-7-9-13-29/h10-11,14-16,33H,1,7-9,12-13,17H2,2-6H3,(H,32,37)(H,34,35).
What are the key properties of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 7.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 89035228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).