About N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 11691995) has the molecular formula C31H37N5O2
and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide |
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| PubChem CID | 11691995 |
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| Molecular Formula | C31H37N5O2 |
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| Molecular Weight | 511.67 g/mol |
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| Exact Mass | 511.29 |
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| IUPAC Name | N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide |
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| SMILES | COc1cccc(Cn2c(NCCCN3CCC(c4cccc(NC(C)=O)c4)CC3)nc3ccccc32)c1 |
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| InChI | InChI=1S/C31H37N5O2/c1-23(37)33-27-10-6-9-26(21-27)25-14-18-35(19-15-25)17-7-16-32-31-34-29-12-3-4-13-30(29)36(31)22-24-8-5-11-28(20-24)38-2/h3-6,8-13,20-21,25H,7,14-19,22H2,1-2H3,(H,32,34)(H,33,37) |
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| InChIKey | ATLHSMTXMSHZHW-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 71.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.67 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide (CID 11691995) is N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide is COc1cccc(Cn2c(NCCCN3CCC(c4cccc(NC(C)=O)c4)CC3)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is ATLHSMTXMSHZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-23(37)33-27-10-6-9-26(21-27)25-14-18-35(19-15-25)17-7-16-32-31-34-29-12-3-4-13-30(29)36(31)22-24-8-5-11-28(20-24)38-2/h3-6,8-13,20-21,25H,7,14-19,22H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 511.67 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 11691995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).