N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine

C21H26ClN3O — CID 511167

IUPACN'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCN)c2c1
InChIInChI=1S/C21H26ClN3O/c1-26-16-8-10-19-18(14-16)21(24-12-6-4-2-3-5-11-23)17-9-7-15(22)13-20(17)25-19/h7-10,13-14H,2-6,11-12,23H2,1H3,(H,24,25)
InChIKeyDJMCJIRSZMPUDK-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.37
Rot. Bonds9

About N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine

N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine (PubChem CID 511167) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
PubChem CID511167
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC NameN'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCN)c2c1
InChIInChI=1S/C21H26ClN3O/c1-26-16-8-10-19-18(14-16)21(24-12-6-4-2-3-5-11-23)17-9-7-15(22)13-20(17)25-19/h7-10,13-14H,2-6,11-12,23H2,1H3,(H,24,25)
InChIKeyDJMCJIRSZMPUDK-UHFFFAOYSA-N
XLogP5.37
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.37
H-Bond Donors ≤ 52
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'}

Analyze N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine?
The IUPAC name of N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine (CID 511167) is N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine.
What is the SMILES notation for N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine?
The canonical SMILES for N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCN)c2c1.
What is the InChIKey of N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine?
The InChIKey is DJMCJIRSZMPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-26-16-8-10-19-18(14-16)21(24-12-6-4-2-3-5-11-23)17-9-7-15(22)13-20(17)25-19/h7-10,13-14H,2-6,11-12,23H2,1H3,(H,24,25).
What are the key properties of N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine?
N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine has a molecular weight of 371.91 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine is sourced from PubChem (CID 511167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).