About [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid
[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid (PubChem CID 69374131) has the molecular formula C33H39BrN6O2
and a molecular weight of 631.62 g/mol. Its IUPAC name is [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid |
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| PubChem CID | 69374131 |
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| Molecular Formula | C33H39BrN6O2 |
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| Molecular Weight | 631.62 g/mol |
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| Exact Mass | 630.23 |
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| IUPAC Name | [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid |
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| SMILES | O=C(O)N(CCc1ccc(Br)cc1)Cc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1 |
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| InChI | InChI=1S/C33H39BrN6O2/c34-30-13-11-27(12-14-30)15-20-40(33(41)42)26-29-9-7-28(8-10-29)25-39(21-18-35-23-31-5-1-3-16-37-31)22-19-36-24-32-6-2-4-17-38-32/h1-14,16-17,35-36H,15,18-26H2,(H,41,42) |
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| InChIKey | QANSQOBUEFJZOF-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 93.62 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.62 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid?
The IUPAC name of [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid (CID 69374131) is [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid.
What is the SMILES notation for [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid?
The canonical SMILES for [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid is O=C(O)N(CCc1ccc(Br)cc1)Cc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1.
What is the InChIKey of [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid?
The InChIKey is QANSQOBUEFJZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN6O2/c34-30-13-11-27(12-14-30)15-20-40(33(41)42)26-29-9-7-28(8-10-29)25-39(21-18-35-23-31-5-1-3-16-37-31)22-19-36-24-32-6-2-4-17-38-32/h1-14,16-17,35-36H,15,18-26H2,(H,41,42).
What are the key properties of [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid?
[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid has a molecular weight of 631.62 g/mol, XLogP of 5.34, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methyl-[2-(4-bromophenyl)ethyl]carbamic acid is sourced from PubChem (CID 69374131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).