N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine

C23H28ClN3O — CID 71471685

IUPACN-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine
SMILESCCN(CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C1CC1
InChIInChI=1S/C23H28ClN3O/c1-3-27(17-7-8-17)13-5-4-12-25-23-19-10-6-16(24)14-22(19)26-21-11-9-18(28-2)15-20(21)23/h6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,25,26)
InChIKeyDLSYLWWLBOCXBR-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.73
Rot. Bonds9

About N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine

N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine (PubChem CID 71471685) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine
PubChem CID71471685
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC NameN-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine
SMILESCCN(CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C1CC1
InChIInChI=1S/C23H28ClN3O/c1-3-27(17-7-8-17)13-5-4-12-25-23-19-10-6-16(24)14-22(19)26-21-11-9-18(28-2)15-20(21)23/h6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,25,26)
InChIKeyDLSYLWWLBOCXBR-UHFFFAOYSA-N
XLogP5.73
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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 N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine?
The IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine (CID 71471685) is N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine.
What is the SMILES notation for N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine?
The canonical SMILES for N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine is CCN(CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C1CC1.
What is the InChIKey of N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine?
The InChIKey is DLSYLWWLBOCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-3-27(17-7-8-17)13-5-4-12-25-23-19-10-6-16(24)14-22(19)26-21-11-9-18(28-2)15-20(21)23/h6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,25,26).
What are the key properties of N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine?
N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine has a molecular weight of 397.95 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine is sourced from PubChem (CID 71471685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).