About N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide
N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 66880607) has the molecular formula C31H39N5O2
and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide |
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| PubChem CID | 66880607 |
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| Molecular Formula | C31H39N5O2 |
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| Molecular Weight | 513.69 g/mol |
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| Exact Mass | 513.31 |
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| IUPAC Name | N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide |
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| SMILES | Cc1ccc(-c2ccccc2)cc1NCC(=O)N(CCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1 |
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| InChI | InChI=1S/C31H39N5O2/c1-23(2)32-16-17-35(22-31(38)34(4)36-20-27-12-8-9-13-28(27)21-36)30(37)19-33-29-18-26(15-14-24(29)3)25-10-6-5-7-11-25/h5-15,18,23,32-33H,16-17,19-22H2,1-4H3 |
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| InChIKey | MDOBZHKFXFGKFU-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 67.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.69 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?
The IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 66880607) is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide.
What is the SMILES notation for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?
The canonical SMILES for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide is Cc1ccc(-c2ccccc2)cc1NCC(=O)N(CCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?
The InChIKey is MDOBZHKFXFGKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-23(2)32-16-17-35(22-31(38)34(4)36-20-27-12-8-9-13-28(27)21-36)30(37)19-33-29-18-26(15-14-24(29)3)25-10-6-5-7-11-25/h5-15,18,23,32-33H,16-17,19-22H2,1-4H3.
What are the key properties of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?
N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 513.69 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(2-methyl-5-phenylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 66880607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).