About 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine
2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine (PubChem CID 123564427) has the molecular formula C28H44FNO
and a molecular weight of 429.66 g/mol. Its IUPAC name is 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine.
Molecular Properties
| Compound Name | 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine |
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| PubChem CID | 123564427 |
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| Molecular Formula | C28H44FNO |
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| Molecular Weight | 429.66 g/mol |
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| Exact Mass | 429.34 |
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| IUPAC Name | 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine |
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| SMILES | CCCCOC1=CC(C2C=C(CC)CC(F)C2)=CC(C(C)C)C1NC(C)C1CC=CC1 |
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| InChI | InChI=1S/C28H44FNO/c1-6-8-13-31-27-18-24(23-14-21(7-2)15-25(29)16-23)17-26(19(3)4)28(27)30-20(5)22-11-9-10-12-22/h9-10,14,17-20,22-23,25-26,28,30H,6-8,11-13,15-16H2,1-5H3 |
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| InChIKey | XEXYWFLSTNCVQZ-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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| TPSA | 21.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.66 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine (CID 123564427) is 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine is CCCCOC1=CC(C2C=C(CC)CC(F)C2)=CC(C(C)C)C1NC(C)C1CC=CC1.
What is the InChIKey of 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine?
The InChIKey is XEXYWFLSTNCVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FNO/c1-6-8-13-31-27-18-24(23-14-21(7-2)15-25(29)16-23)17-26(19(3)4)28(27)30-20(5)22-11-9-10-12-22/h9-10,14,17-20,22-23,25-26,28,30H,6-8,11-13,15-16H2,1-5H3.
What are the key properties of 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine?
2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine has a molecular weight of 429.66 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 123564427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).