About N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361676) has the molecular formula C30H33ClN6O3
and a molecular weight of 561.09 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide |
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| PubChem CID | 146361676 |
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| Molecular Formula | C30H33ClN6O3 |
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| Molecular Weight | 561.09 g/mol |
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| Exact Mass | 560.23 |
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| IUPAC Name | N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide |
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| SMILES | CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C#N)C[C@H]2CC)c(C(=O)NCCN)c1 |
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| InChI | InChI=1S/C30H33ClN6O3/c1-3-23-19-36(30(39)25-9-8-22(31)16-21(25)18-33)14-15-37(23)27-10-7-20(17-26(27)28(38)34-13-11-32)24-6-5-12-35-29(24)40-4-2/h5-10,12,16-17,23H,3-4,11,13-15,19,32H2,1-2H3,(H,34,38)/t23-/m1/s1 |
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| InChIKey | JDASMRDIYORYQT-HSZRJFAPSA-N |
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| XLogP | 4.10 |
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| TPSA | 124.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.09 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361676) is N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C#N)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is JDASMRDIYORYQT-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-3-23-19-36(30(39)25-9-8-22(31)16-21(25)18-33)14-15-37(23)27-10-7-20(17-26(27)28(38)34-13-11-32)24-6-5-12-35-29(24)40-4-2/h5-10,12,16-17,23H,3-4,11,13-15,19,32H2,1-2H3,(H,34,38)/t23-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 561.09 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).