3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol

C26H27Cl2N3O3 — CID 11512171

IUPAC3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol
SMILESOCc1cc(O)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C26H27Cl2N3O3/c27-8-10-31(11-9-28)12-13-34-24-7-3-5-22-25(21-4-1-2-6-23(21)30-26(22)24)29-19-14-18(17-32)15-20(33)16-19/h1-7,14-16,32-33H,8-13,17H2,(H,29,30)
InChIKeyDURANLOQWQNLQN-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.49
Rot. Bonds11

About 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol

3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol (PubChem CID 11512171) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol
PubChem CID11512171
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol
SMILESOCc1cc(O)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C26H27Cl2N3O3/c27-8-10-31(11-9-28)12-13-34-24-7-3-5-22-25(21-4-1-2-6-23(21)30-26(22)24)29-19-14-18(17-32)15-20(33)16-19/h1-7,14-16,32-33H,8-13,17H2,(H,29,30)
InChIKeyDURANLOQWQNLQN-UHFFFAOYSA-N
XLogP5.49
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.49
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol?
The IUPAC name of 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol (CID 11512171) is 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol.
What is the SMILES notation for 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol?
The canonical SMILES for 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol is OCc1cc(O)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1.
What is the InChIKey of 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol?
The InChIKey is DURANLOQWQNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c27-8-10-31(11-9-28)12-13-34-24-7-3-5-22-25(21-4-1-2-6-23(21)30-26(22)24)29-19-14-18(17-32)15-20(33)16-19/h1-7,14-16,32-33H,8-13,17H2,(H,29,30).
What are the key properties of 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol?
3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol has a molecular weight of 500.43 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol is sourced from PubChem (CID 11512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).