About 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine
4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine (PubChem CID 20761205) has the molecular formula C34H39N5
and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine |
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| PubChem CID | 20761205 |
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| Molecular Formula | C34H39N5 |
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| Molecular Weight | 517.72 g/mol |
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| Exact Mass | 517.32 |
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| IUPAC Name | 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine |
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| SMILES | CCN(CC)c1ccc(N(/N=C/c2ccc3c(c2)c2ccccc2n3C)c2ccc(N(CC)CC)cc2)cc1 |
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| InChI | InChI=1S/C34H39N5/c1-6-37(7-2)27-15-19-29(20-16-27)39(30-21-17-28(18-22-30)38(8-3)9-4)35-25-26-14-23-34-32(24-26)31-12-10-11-13-33(31)36(34)5/h10-25H,6-9H2,1-5H3/b35-25+ |
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| InChIKey | XIHDPLHOELFLDV-KVQDIILNSA-N |
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| XLogP | 8.20 |
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| TPSA | 27.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.72 |
| LogP ≤ 5 | 8.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine (CID 20761205) is 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine is CCN(CC)c1ccc(N(/N=C/c2ccc3c(c2)c2ccccc2n3C)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine?
The InChIKey is XIHDPLHOELFLDV-KVQDIILNSA-N. The full InChI is InChI=1S/C34H39N5/c1-6-37(7-2)27-15-19-29(20-16-27)39(30-21-17-28(18-22-30)38(8-3)9-4)35-25-26-14-23-34-32(24-26)31-12-10-11-13-33(31)36(34)5/h10-25H,6-9H2,1-5H3/b35-25+.
What are the key properties of 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine?
4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine has a molecular weight of 517.72 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethyl-4-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzene-1,4-diamine is sourced from PubChem (CID 20761205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).