About N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide
N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide (PubChem CID 149431967) has the molecular formula C38H35FN4O4
and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide.
Molecular Properties
| Compound Name | N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide |
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| PubChem CID | 149431967 |
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| Molecular Formula | C38H35FN4O4 |
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| Molecular Weight | 630.72 g/mol |
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| Exact Mass | 630.26 |
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| IUPAC Name | N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide |
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| SMILES | [H]/N=C(\NC(=O)c1ccc(F)cc1)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OCC)c2)cc1 |
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| InChI | InChI=1S/C38H35FN4O4/c1-2-46-34-23-30(17-22-33(34)47-25-27-11-7-4-8-12-27)35(38(45)41-24-26-9-5-3-6-10-26)42-32-20-15-28(16-21-32)36(40)43-37(44)29-13-18-31(39)19-14-29/h3-23,35,42H,2,24-25H2,1H3,(H,41,45)(H2,40,43,44) |
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| InChIKey | YPUCBWNPZVXEGA-UHFFFAOYSA-N |
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| XLogP | 7.03 |
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| TPSA | 112.54 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 630.72 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide (CID 149431967) is N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide is [H]/N=C(\NC(=O)c1ccc(F)cc1)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OCC)c2)cc1.
What is the InChIKey of N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide?
The InChIKey is YPUCBWNPZVXEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O4/c1-2-46-34-23-30(17-22-33(34)47-25-27-11-7-4-8-12-27)35(38(45)41-24-26-9-5-3-6-10-26)42-32-20-15-28(16-21-32)36(40)43-37(44)29-13-18-31(39)19-14-29/h3-23,35,42H,2,24-25H2,1H3,(H,41,45)(H2,40,43,44).
What are the key properties of N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide?
N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide has a molecular weight of 630.72 g/mol, XLogP of 7.03, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide is sourced from PubChem (CID 149431967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).