3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine

C26H28Cl2N4O2 — CID 11713552

IUPAC3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C26H28Cl2N4O2/c1-33-20-16-18(29)15-19(17-20)30-25-21-5-2-3-7-23(21)31-26-22(25)6-4-8-24(26)34-14-13-32(11-9-27)12-10-28/h2-8,15-17H,9-14,29H2,1H3,(H,30,31)
InChIKeyKFSHKLVQXSRDFA-UHFFFAOYSA-N
MW499.44 g/mol
LogP5.88
Rot. Bonds11

About 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine

3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine (PubChem CID 11713552) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine
PubChem CID11713552
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C26H28Cl2N4O2/c1-33-20-16-18(29)15-19(17-20)30-25-21-5-2-3-7-23(21)31-26-22(25)6-4-8-24(26)34-14-13-32(11-9-27)12-10-28/h2-8,15-17H,9-14,29H2,1H3,(H,30,31)
InChIKeyKFSHKLVQXSRDFA-UHFFFAOYSA-N
XLogP5.88
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.88
H-Bond Donors ≤ 52
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': 'aniline', '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 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine (CID 11713552) is 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1.
What is the InChIKey of 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine?
The InChIKey is KFSHKLVQXSRDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2/c1-33-20-16-18(29)15-19(17-20)30-25-21-5-2-3-7-23(21)31-26-22(25)6-4-8-24(26)34-14-13-32(11-9-27)12-10-28/h2-8,15-17H,9-14,29H2,1H3,(H,30,31).
What are the key properties of 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine?
3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine has a molecular weight of 499.44 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 11713552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).