About tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate
tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 155227917) has the molecular formula C37H41N5O4
and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate |
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| PubChem CID | 155227917 |
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| Molecular Formula | C37H41N5O4 |
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| Molecular Weight | 619.77 g/mol |
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| Exact Mass | 619.32 |
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| IUPAC Name | tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate |
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| SMILES | Cc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2-c2ccc(C(=O)Nc3ccccc3N)cc2C)cc1 |
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| InChI | InChI=1S/C37H41N5O4/c1-24-10-12-26(13-11-24)34(43)40-33-23-28(41-18-20-42(21-19-41)36(45)46-37(3,4)5)15-17-30(33)29-16-14-27(22-25(29)2)35(44)39-32-9-7-6-8-31(32)38/h6-17,22-23H,18-21,38H2,1-5H3,(H,39,44)(H,40,43) |
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| InChIKey | GVBIJQMOPYIAFM-UHFFFAOYSA-N |
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| XLogP | 7.11 |
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| TPSA | 117.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.77 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate (CID 155227917) is tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate is Cc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2-c2ccc(C(=O)Nc3ccccc3N)cc2C)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is GVBIJQMOPYIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-24-10-12-26(13-11-24)34(43)40-33-23-28(41-18-20-42(21-19-41)36(45)46-37(3,4)5)15-17-30(33)29-16-14-27(22-25(29)2)35(44)39-32-9-7-6-8-31(32)38/h6-17,22-23H,18-21,38H2,1-5H3,(H,39,44)(H,40,43).
What are the key properties of tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(2-aminophenyl)carbamoyl]-2-methylphenyl]-3-[(4-methylbenzoyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155227917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).