About N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide (PubChem CID 170270607) has the molecular formula C31H30Cl2N4
and a molecular weight of 529.52 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide |
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| PubChem CID | 170270607 |
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| Molecular Formula | C31H30Cl2N4 |
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| Molecular Weight | 529.52 g/mol |
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| Exact Mass | 528.18 |
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| IUPAC Name | N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide |
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| SMILES | CC(C)(c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1)c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C31H30Cl2N4/c1-31(2,25-11-7-23(8-12-25)29(34)36-19-21-3-15-27(32)16-4-21)26-13-9-24(10-14-26)30(35)37-20-22-5-17-28(33)18-6-22/h3-18H,19-20H2,1-2H3,(H2,34,36)(H2,35,37) |
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| InChIKey | XVONFWHDHZRFAY-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 76.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.52 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide (CID 170270607) is N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide is CC(C)(c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1)c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
The InChIKey is XVONFWHDHZRFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4/c1-31(2,25-11-7-23(8-12-25)29(34)36-19-21-3-15-27(32)16-4-21)26-13-9-24(10-14-26)30(35)37-20-22-5-17-28(33)18-6-22/h3-18H,19-20H2,1-2H3,(H2,34,36)(H2,35,37).
What are the key properties of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide has a molecular weight of 529.52 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 170270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).