About N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline
N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline (PubChem CID 121289378) has the molecular formula C38H45N3O2
and a molecular weight of 575.80 g/mol. Its IUPAC name is N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline.
Molecular Properties
| Compound Name | N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline |
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| PubChem CID | 121289378 |
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| Molecular Formula | C38H45N3O2 |
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| Molecular Weight | 575.80 g/mol |
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| Exact Mass | 575.35 |
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| IUPAC Name | N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline |
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| SMILES | CC/C(=N\N(Cc1ccc(OCCN2CCCCCC2)cc1)c1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C38H45N3O2/c1-3-38(34-17-23-37(24-18-34)43-30-33-11-7-6-8-12-33)39-41(35-19-13-31(2)14-20-35)29-32-15-21-36(22-16-32)42-28-27-40-25-9-4-5-10-26-40/h6-8,11-24H,3-5,9-10,25-30H2,1-2H3/b39-38+ |
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| InChIKey | FBWDBTRRBQILPN-YMZYAJTMSA-N |
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| XLogP | 8.65 |
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| TPSA | 37.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.80 |
| LogP ≤ 5 | 8.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline?
The IUPAC name of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline (CID 121289378) is N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline.
What is the SMILES notation for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline?
The canonical SMILES for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline is CC/C(=N\N(Cc1ccc(OCCN2CCCCCC2)cc1)c1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline?
The InChIKey is FBWDBTRRBQILPN-YMZYAJTMSA-N. The full InChI is InChI=1S/C38H45N3O2/c1-3-38(34-17-23-37(24-18-34)43-30-33-11-7-6-8-12-33)39-41(35-19-13-31(2)14-20-35)29-32-15-21-36(22-16-32)42-28-27-40-25-9-4-5-10-26-40/h6-8,11-24H,3-5,9-10,25-30H2,1-2H3/b39-38+.
What are the key properties of N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline?
N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline has a molecular weight of 575.80 g/mol, XLogP of 8.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-4-methyl-N-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]aniline is sourced from PubChem (CID 121289378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).