About N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide
N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide (PubChem CID 123756810) has the molecular formula C24H29N9O
and a molecular weight of 459.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide.
Molecular Properties
| Compound Name | N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide |
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| PubChem CID | 123756810 |
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| Molecular Formula | C24H29N9O |
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| Molecular Weight | 459.56 g/mol |
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| Exact Mass | 459.25 |
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| IUPAC Name | N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide |
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| SMILES | [H]/N=C(\N(C)C)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n(N=C)/c3=N\C)cc2)CC1 |
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| InChI | InChI=1S/C24H29N9O/c1-26-22-21(29-19-7-5-6-8-20(19)33(22)27-2)28-18-11-9-17(10-12-18)23(34)31-13-15-32(16-14-31)24(25)30(3)4/h5-12,25H,2,13-16H2,1,3-4H3,(H,28,29)/b25-24+,26-22- |
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| InChIKey | SHHBNSYHRYYHSL-LQMSAZQOSA-N |
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| XLogP | 2.03 |
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| TPSA | 105.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.56 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
The IUPAC name of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide (CID 123756810) is N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
The canonical SMILES for N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide is [H]/N=C(\N(C)C)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n(N=C)/c3=N\C)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
The InChIKey is SHHBNSYHRYYHSL-LQMSAZQOSA-N. The full InChI is InChI=1S/C24H29N9O/c1-26-22-21(29-19-7-5-6-8-20(19)33(22)27-2)28-18-11-9-17(10-12-18)23(34)31-13-15-32(16-14-31)24(25)30(3)4/h5-12,25H,2,13-16H2,1,3-4H3,(H,28,29)/b25-24+,26-22-.
What are the key properties of N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide?
N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide has a molecular weight of 459.56 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[[4-(methylideneamino)-3-methyliminoquinoxalin-2-yl]amino]benzoyl]piperazine-1-carboximidamide is sourced from PubChem (CID 123756810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).