About (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride
(E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride (PubChem CID 44535389) has the molecular formula C30H32Cl2N4O3
and a molecular weight of 567.52 g/mol. Its IUPAC name is (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride.
Molecular Properties
| Compound Name | (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride |
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| PubChem CID | 44535389 |
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| Molecular Formula | C30H32Cl2N4O3 |
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| Molecular Weight | 567.52 g/mol |
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| Exact Mass | 566.19 |
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| IUPAC Name | (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride |
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| SMILES | COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(c2nc3ccccc3[nH]2)CC1.Cl |
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| InChI | InChI=1S/C30H31ClN4O3.ClH/c1-37-27-12-11-23(32-29(36)13-10-21-6-2-3-7-24(21)31)20-28(27)38-19-18-35-16-14-22(15-17-35)30-33-25-8-4-5-9-26(25)34-30;/h2-13,20,22H,14-19H2,1H3,(H,32,36)(H,33,34);1H/b13-10+; |
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| InChIKey | PTUNSTAFRZKZQX-RSGUCCNWSA-N |
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| XLogP | 6.56 |
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| TPSA | 79.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.52 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride (CID 44535389) is (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride is COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(c2nc3ccccc3[nH]2)CC1.Cl.
What is the InChIKey of (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride?
The InChIKey is PTUNSTAFRZKZQX-RSGUCCNWSA-N. The full InChI is InChI=1S/C30H31ClN4O3.ClH/c1-37-27-12-11-23(32-29(36)13-10-21-6-2-3-7-24(21)31)20-28(27)38-19-18-35-16-14-22(15-17-35)30-33-25-8-4-5-9-26(25)34-30;/h2-13,20,22H,14-19H2,1H3,(H,32,36)(H,33,34);1H/b13-10+;.
What are the key properties of (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride?
(E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride has a molecular weight of 567.52 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]-3-(2-chlorophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44535389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).