About 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide
6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide (PubChem CID 11104646) has the molecular formula C46H78N4O4
and a molecular weight of 751.15 g/mol. Its IUPAC name is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide.
Molecular Properties
| Compound Name | 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide |
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| PubChem CID | 11104646 |
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| Molecular Formula | C46H78N4O4 |
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| Molecular Weight | 751.15 g/mol |
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| Exact Mass | 750.60 |
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| IUPAC Name | 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide |
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| SMILES | CCN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC |
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| InChI | InChI=1S/C46H78N4O4/c1-9-47(37-41-27-19-21-29-43(41)53-7)33-23-15-17-31-45(51)49(39(3)4)35-25-13-11-12-14-26-36-50(40(5)6)46(52)32-18-16-24-34-48(10-2)38-42-28-20-22-30-44(42)54-8/h19-22,27-30,39-40H,9-18,23-26,31-38H2,1-8H3 |
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| InChIKey | DSJSKPAKOSGGPL-UHFFFAOYSA-N |
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| XLogP | 9.98 |
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| TPSA | 65.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 751.15 |
| LogP ≤ 5 | 9.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide?
The IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide (CID 11104646) is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide.
What is the SMILES notation for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide?
The canonical SMILES for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide is CCN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC.
What is the InChIKey of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide?
The InChIKey is DSJSKPAKOSGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N4O4/c1-9-47(37-41-27-19-21-29-43(41)53-7)33-23-15-17-31-45(51)49(39(3)4)35-25-13-11-12-14-26-36-50(40(5)6)46(52)32-18-16-24-34-48(10-2)38-42-28-20-22-30-44(42)54-8/h19-22,27-30,39-40H,9-18,23-26,31-38H2,1-8H3.
What are the key properties of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide?
6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide has a molecular weight of 751.15 g/mol, XLogP of 9.98, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoyl-propan-2-ylamino]octyl]-N-propan-2-ylhexanamide is sourced from PubChem (CID 11104646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).