About 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 25101716) has the molecular formula C27H37N5O3
and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| PubChem CID | 25101716 |
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| Molecular Formula | C27H37N5O3 |
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| Molecular Weight | 479.63 g/mol |
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| Exact Mass | 479.29 |
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| IUPAC Name | 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| SMILES | [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C27H37N5O3/c1-27(2,3)20-10-16(11-22(31(7)8)24(20)35-9)23(33)15-32-14-17-12-21(30(5)6)19(26(34)29-4)13-18(17)25(32)28/h10-13,28H,14-15H2,1-9H3,(H,29,34)/b28-25- |
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| InChIKey | ITTWRYJNLPLTTD-FVDSYPCUSA-N |
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| XLogP | 3.51 |
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| TPSA | 88.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 479.63 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 25101716) is 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is ITTWRYJNLPLTTD-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-27(2,3)20-10-16(11-22(31(7)8)24(20)35-9)23(33)15-32-14-17-12-21(30(5)6)19(26(34)29-4)13-18(17)25(32)28/h10-13,28H,14-15H2,1-9H3,(H,29,34)/b28-25-.
What are the key properties of 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 25101716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).