About N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (PubChem CID 139301235) has the molecular formula C31H32ClN3O4
and a molecular weight of 546.07 g/mol. Its IUPAC name is N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide |
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| PubChem CID | 139301235 |
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| Molecular Formula | C31H32ClN3O4 |
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| Molecular Weight | 546.07 g/mol |
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| Exact Mass | 545.21 |
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| IUPAC Name | N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide |
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| SMILES | Cc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(CO)Cc4ccc(C(N)=O)cc4)c3)o2)cc1 |
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| InChI | InChI=1S/C31H32ClN3O4/c1-19-3-7-22(8-4-19)20(2)34-17-26-12-14-29(39-26)24-11-13-28(32)27(16-24)31(38)35-25(18-36)15-21-5-9-23(10-6-21)30(33)37/h3-14,16,20,25,34,36H,15,17-18H2,1-2H3,(H2,33,37)(H,35,38) |
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| InChIKey | NYICSCCBNQDSLQ-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 117.59 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.07 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (CID 139301235) is N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is Cc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(CO)Cc4ccc(C(N)=O)cc4)c3)o2)cc1.
What is the InChIKey of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The InChIKey is NYICSCCBNQDSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-19-3-7-22(8-4-19)20(2)34-17-26-12-14-29(39-26)24-11-13-28(32)27(16-24)31(38)35-25(18-36)15-21-5-9-23(10-6-21)30(33)37/h3-14,16,20,25,34,36H,15,17-18H2,1-2H3,(H2,33,37)(H,35,38).
What are the key properties of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide has a molecular weight of 546.07 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).