About 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide
3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide (PubChem CID 131987032) has the molecular formula C35H42Cl2N6O2
and a molecular weight of 649.67 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide.
Molecular Properties
| Compound Name | 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide |
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| PubChem CID | 131987032 |
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| Molecular Formula | C35H42Cl2N6O2 |
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| Molecular Weight | 649.67 g/mol |
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| Exact Mass | 648.27 |
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| IUPAC Name | 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide |
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| SMILES | NC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCCC1 |
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| InChI | InChI=1S/C35H42Cl2N6O2/c36-29-11-5-25(21-30(29)37)24-39-31(23-34(38)44)27-8-12-33-32(22-27)40-35(43(33)16-4-15-41-13-2-1-3-14-41)26-6-9-28(10-7-26)42-17-19-45-20-18-42/h5-12,21-22,31,39H,1-4,13-20,23-24H2,(H2,38,44) |
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| InChIKey | LMQWYSQARIZNAG-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 88.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.67 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide (CID 131987032) is 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide is NC(=O)CC(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCCC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?
The InChIKey is LMQWYSQARIZNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N6O2/c36-29-11-5-25(21-30(29)37)24-39-31(23-34(38)44)27-8-12-33-32(22-27)40-35(43(33)16-4-15-41-13-2-1-3-14-41)26-6-9-28(10-7-26)42-17-19-45-20-18-42/h5-12,21-22,31,39H,1-4,13-20,23-24H2,(H2,38,44).
What are the key properties of 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?
3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide has a molecular weight of 649.67 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylamino]-3-[2-(4-morpholin-4-ylphenyl)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide is sourced from PubChem (CID 131987032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).