About [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium
[4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium (PubChem CID 163463166) has the molecular formula C30H41N6O3+
and a molecular weight of 533.70 g/mol. Its IUPAC name is [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium.
Molecular Properties
| Compound Name | [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium |
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| PubChem CID | 163463166 |
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| Molecular Formula | C30H41N6O3+ |
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| Molecular Weight | 533.70 g/mol |
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| Exact Mass | 533.32 |
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| IUPAC Name | [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium |
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| SMILES | [H]/N=C/C(C(=O)Nc1ccc(N2CCC(N(CCOC)CCOC)CC2)c(C#N)c1)=C(C)[NH2+]c1ccc(C)cc1 |
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| InChI | InChI=1S/C30H40N6O3/c1-22-5-7-25(8-6-22)33-23(2)28(21-32)30(37)34-26-9-10-29(24(19-26)20-31)36-13-11-27(12-14-36)35(15-17-38-3)16-18-39-4/h5-10,19,21,27,32-33H,11-18H2,1-4H3,(H,34,37)/p+1/b28-23?,32-21+ |
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| InChIKey | BQISXLZSBSUUHZ-IPKRDEEUSA-O |
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| XLogP | 3.19 |
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| TPSA | 118.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.70 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium?
The IUPAC name of [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium (CID 163463166) is [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium.
What is the SMILES notation for [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium?
The canonical SMILES for [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium is [H]/N=C/C(C(=O)Nc1ccc(N2CCC(N(CCOC)CCOC)CC2)c(C#N)c1)=C(C)[NH2+]c1ccc(C)cc1.
What is the InChIKey of [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium?
The InChIKey is BQISXLZSBSUUHZ-IPKRDEEUSA-O. The full InChI is InChI=1S/C30H40N6O3/c1-22-5-7-25(8-6-22)33-23(2)28(21-32)30(37)34-26-9-10-29(24(19-26)20-31)36-13-11-27(12-14-36)35(15-17-38-3)16-18-39-4/h5-10,19,21,27,32-33H,11-18H2,1-4H3,(H,34,37)/p+1/b28-23?,32-21+.
What are the key properties of [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium?
[4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium has a molecular weight of 533.70 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium is sourced from PubChem (CID 163463166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).