4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine

C31H36Cl4N4O2 — CID 42646346

IUPAC4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine
SMILESClCCN(CCCl)CCOc1cccc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C31H36Cl4N4O2/c32-11-15-38(16-12-33)19-21-40-25-6-3-5-24(23-25)36-30-26-7-1-2-9-28(26)37-31-27(30)8-4-10-29(31)41-22-20-39(17-13-34)18-14-35/h1-10,23H,11-22H2,(H,36,37)
InChIKeyINDALCKPPPSPIR-UHFFFAOYSA-N
MW638.47 g/mol
LogP7.45
Rot. Bonds18

About 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine

4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine (PubChem CID 42646346) has the molecular formula C31H36Cl4N4O2 and a molecular weight of 638.47 g/mol. Its IUPAC name is 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine.

Molecular Properties

Compound Name4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine
PubChem CID42646346
Molecular FormulaC31H36Cl4N4O2
Molecular Weight638.47 g/mol
Exact Mass636.16
IUPAC Name4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine
SMILESClCCN(CCCl)CCOc1cccc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C31H36Cl4N4O2/c32-11-15-38(16-12-33)19-21-40-25-6-3-5-24(23-25)36-30-26-7-1-2-9-28(26)37-31-27(30)8-4-10-29(31)41-22-20-39(17-13-34)18-14-35/h1-10,23H,11-22H2,(H,36,37)
InChIKeyINDALCKPPPSPIR-UHFFFAOYSA-N
XLogP7.45
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.47
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine 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 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
The IUPAC name of 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine (CID 42646346) is 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine.
What is the SMILES notation for 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
The canonical SMILES for 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine is ClCCN(CCCl)CCOc1cccc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1.
What is the InChIKey of 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
The InChIKey is INDALCKPPPSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl4N4O2/c32-11-15-38(16-12-33)19-21-40-25-6-3-5-24(23-25)36-30-26-7-1-2-9-28(26)37-31-27(30)8-4-10-29(31)41-22-20-39(17-13-34)18-14-35/h1-10,23H,11-22H2,(H,36,37).
What are the key properties of 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine?
4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine has a molecular weight of 638.47 g/mol, XLogP of 7.45, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-chloroethyl)amino]ethoxy]-N-[3-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]acridin-9-amine is sourced from PubChem (CID 42646346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).