About acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 142011630) has the molecular formula C29H35F2N5O3
and a molecular weight of 539.63 g/mol. Its IUPAC name is acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
Molecular Properties
| Compound Name | acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one |
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| PubChem CID | 142011630 |
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| Molecular Formula | C29H35F2N5O3 |
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| Molecular Weight | 539.63 g/mol |
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| Exact Mass | 539.27 |
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| IUPAC Name | acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one |
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| SMILES | C#C.Cc1cccc(/N=C(\N)NC(=O)c2ccc(F)c(F)c2)c1.O=C(CN1CCCCCC1=O)N1CCCC1 |
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| InChI | InChI=1S/C15H13F2N3O.C12H20N2O2.C2H2/c1-9-3-2-4-11(7-9)19-15(18)20-14(21)10-5-6-12(16)13(17)8-10;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2/h2-8H,1H3,(H3,18,19,20,21);1-10H2;1-2H |
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| InChIKey | DWJHRSOJCNOBQX-UHFFFAOYSA-N |
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| XLogP | 3.91 |
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| TPSA | 108.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.63 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 142011630) is acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is C#C.Cc1cccc(/N=C(\N)NC(=O)c2ccc(F)c(F)c2)c1.O=C(CN1CCCCCC1=O)N1CCCC1.
What is the InChIKey of acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is DWJHRSOJCNOBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O.C12H20N2O2.C2H2/c1-9-3-2-4-11(7-9)19-15(18)20-14(21)10-5-6-12(16)13(17)8-10;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2/h2-8H,1H3,(H3,18,19,20,21);1-10H2;1-2H.
What are the key properties of acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 539.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 142011630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).