About N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane
N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane (PubChem CID 142936992) has the molecular formula C31H49N5O2
and a molecular weight of 523.77 g/mol. Its IUPAC name is N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane.
Molecular Properties
| Compound Name | N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane |
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| PubChem CID | 142936992 |
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| Molecular Formula | C31H49N5O2 |
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| Molecular Weight | 523.77 g/mol |
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| Exact Mass | 523.39 |
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| IUPAC Name | N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane |
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| SMILES | CC(C)CCN(C)CCC(C)C.CCC.CNC(=O)c1ccc(Nc2nc3ccc(C=O)cc3n2C)cc1 |
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| InChI | InChI=1S/C17H16N4O2.C11H25N.C3H8/c1-18-16(23)12-4-6-13(7-5-12)19-17-20-14-8-3-11(10-22)9-15(14)21(17)2;1-10(2)6-8-12(5)9-7-11(3)4;1-3-2/h3-10H,1-2H3,(H,18,23)(H,19,20);10-11H,6-9H2,1-5H3;3H2,1-2H3 |
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| InChIKey | ZRFBNPABSSDVRW-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 79.26 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 | 523.77 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane?
The IUPAC name of N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane (CID 142936992) is N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane.
What is the SMILES notation for N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane?
The canonical SMILES for N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane is CC(C)CCN(C)CCC(C)C.CCC.CNC(=O)c1ccc(Nc2nc3ccc(C=O)cc3n2C)cc1.
What is the InChIKey of N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane?
The InChIKey is ZRFBNPABSSDVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2.C11H25N.C3H8/c1-18-16(23)12-4-6-13(7-5-12)19-17-20-14-8-3-11(10-22)9-15(14)21(17)2;1-10(2)6-8-12(5)9-7-11(3)4;1-3-2/h3-10H,1-2H3,(H,18,23)(H,19,20);10-11H,6-9H2,1-5H3;3H2,1-2H3.
What are the key properties of N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane?
N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane has a molecular weight of 523.77 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(3-methylbutyl)butan-1-amine;4-[(6-formyl-1-methylbenzimidazol-2-yl)amino]-N-methylbenzamide;propane is sourced from PubChem (CID 142936992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).