About 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea (PubChem CID 123756802) has the molecular formula C43H46N8O
and a molecular weight of 690.90 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea.
Molecular Properties
| Compound Name | 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea |
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| PubChem CID | 123756802 |
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| Molecular Formula | C43H46N8O |
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| Molecular Weight | 690.90 g/mol |
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| Exact Mass | 690.38 |
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| IUPAC Name | 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea |
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| SMILES | C=NCNC(=O)Nc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)ccc1N(CC(C)C)CC(C)C |
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| InChI | InChI=1S/C43H46N8O/c1-31(2)28-50(29-32(3)4)40-26-25-33(27-39(40)46-42(52)45-30-44-5)37-23-15-16-24-38(37)41-47-49-51(48-41)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-27,31-32H,5,28-30H2,1-4H3,(H2,45,46,52) |
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| InChIKey | WOAXYBHNYJXJQT-UHFFFAOYSA-N |
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| XLogP | 8.75 |
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| TPSA | 100.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.90 |
| LogP ≤ 5 | 8.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea (CID 123756802) is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea is C=NCNC(=O)Nc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)ccc1N(CC(C)C)CC(C)C.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea?
The InChIKey is WOAXYBHNYJXJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N8O/c1-31(2)28-50(29-32(3)4)40-26-25-33(27-39(40)46-42(52)45-30-44-5)37-23-15-16-24-38(37)41-47-49-51(48-41)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-27,31-32H,5,28-30H2,1-4H3,(H2,45,46,52).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea?
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea has a molecular weight of 690.90 g/mol, XLogP of 8.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea is sourced from PubChem (CID 123756802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).