About 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine
1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine (PubChem CID 143358175) has the molecular formula C27H47N3
and a molecular weight of 413.69 g/mol. Its IUPAC name is 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine.
Molecular Properties
| Compound Name | 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine |
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| PubChem CID | 143358175 |
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| Molecular Formula | C27H47N3 |
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| Molecular Weight | 413.69 g/mol |
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| Exact Mass | 413.38 |
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| IUPAC Name | 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine |
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| SMILES | C=C(NC(C(=C)N1CCCC1C(=C)C)C1(C)CCCCC1)NC1(CC)CCCCC1 |
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| InChI | InChI=1S/C27H47N3/c1-7-27(18-12-9-13-19-27)29-23(5)28-25(26(6)16-10-8-11-17-26)22(4)30-20-14-15-24(30)21(2)3/h24-25,28-29H,2,4-5,7-20H2,1,3,6H3 |
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| InChIKey | ZFWMSQIPEKGMCI-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 27.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 413.69 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine?
The IUPAC name of 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine (CID 143358175) is 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine is C=C(NC(C(=C)N1CCCC1C(=C)C)C1(C)CCCCC1)NC1(CC)CCCCC1.
What is the InChIKey of 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine?
The InChIKey is ZFWMSQIPEKGMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3/c1-7-27(18-12-9-13-19-27)29-23(5)28-25(26(6)16-10-8-11-17-26)22(4)30-20-14-15-24(30)21(2)3/h24-25,28-29H,2,4-5,7-20H2,1,3,6H3.
What are the key properties of 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine?
1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine has a molecular weight of 413.69 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1-ethylcyclohexyl)-1-N-[1-(1-methylcyclohexyl)-2-(2-prop-1-en-2-ylpyrrolidin-1-yl)prop-2-enyl]ethene-1,1-diamine is sourced from PubChem (CID 143358175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).