4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine

C27H30ClN3O2 — CID 10718939

IUPAC4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine
SMILESCCCCCCNc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1OC
InChIInChI=1S/C27H30ClN3O2/c1-4-5-6-7-14-29-24-12-9-19(16-26(24)33-3)30-27-21-11-8-18(28)15-25(21)31-23-13-10-20(32-2)17-22(23)27/h8-13,15-17,29H,4-7,14H2,1-3H3,(H,30,31)
InChIKeyRXMGQNSUTKOJFE-UHFFFAOYSA-N
MW464.01 g/mol
LogP7.79
Rot. Bonds10

About 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine

4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine (PubChem CID 10718939) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine
PubChem CID10718939
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine
SMILESCCCCCCNc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1OC
InChIInChI=1S/C27H30ClN3O2/c1-4-5-6-7-14-29-24-12-9-19(16-26(24)33-3)30-27-21-11-8-18(28)15-25(21)31-23-13-10-20(32-2)17-22(23)27/h8-13,15-17,29H,4-7,14H2,1-3H3,(H,30,31)
InChIKeyRXMGQNSUTKOJFE-UHFFFAOYSA-N
XLogP7.79
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine?
The IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine (CID 10718939) is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine is CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1OC.
What is the InChIKey of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine?
The InChIKey is RXMGQNSUTKOJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-4-5-6-7-14-29-24-12-9-19(16-26(24)33-3)30-27-21-11-8-18(28)15-25(21)31-23-13-10-20(32-2)17-22(23)27/h8-13,15-17,29H,4-7,14H2,1-3H3,(H,30,31).
What are the key properties of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine?
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine has a molecular weight of 464.01 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N-hexyl-2-methoxybenzene-1,4-diamine is sourced from PubChem (CID 10718939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).