About N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide
N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide (PubChem CID 145432795) has the molecular formula C31H45N7O
and a molecular weight of 531.75 g/mol. Its IUPAC name is N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide.
Molecular Properties
| Compound Name | N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide |
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| PubChem CID | 145432795 |
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| Molecular Formula | C31H45N7O |
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| Molecular Weight | 531.75 g/mol |
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| Exact Mass | 531.37 |
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| IUPAC Name | N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide |
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| SMILES | CCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2cc(N3CCC(C)C3)ccc2/C(N)=N/NN)cc1 |
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| InChI | InChI=1S/C31H45N7O/c1-4-5-8-29(34-31(3)16-6-7-17-31)38(22-39)21-24-9-11-25(12-10-24)28-19-26(37-18-15-23(2)20-37)13-14-27(28)30(32)35-36-33/h9-14,19,22-23,36H,4-8,15-18,20-21,33H2,1-3H3,(H2,32,35)/b34-29+ |
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| InChIKey | LKCTYYDCYOKNCL-RIHQVDFKSA-N |
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| XLogP | 5.16 |
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| TPSA | 112.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.75 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide?
The IUPAC name of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide (CID 145432795) is N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide.
What is the SMILES notation for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide?
The canonical SMILES for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide is CCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2cc(N3CCC(C)C3)ccc2/C(N)=N/NN)cc1.
What is the InChIKey of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide?
The InChIKey is LKCTYYDCYOKNCL-RIHQVDFKSA-N. The full InChI is InChI=1S/C31H45N7O/c1-4-5-8-29(34-31(3)16-6-7-17-31)38(22-39)21-24-9-11-25(12-10-24)28-19-26(37-18-15-23(2)20-37)13-14-27(28)30(32)35-36-33/h9-14,19,22-23,36H,4-8,15-18,20-21,33H2,1-3H3,(H2,32,35)/b34-29+.
What are the key properties of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide?
N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide has a molecular weight of 531.75 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide is sourced from PubChem (CID 145432795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).