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

C26H28Cl2N4O — CID 11720543

IUPAC3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1c2ccccc2nc2c(OCCN(CCCl)CCCl)cccc12
InChIInChI=1S/C26H28Cl2N4O/c1-18-9-10-19(29)17-23(18)31-25-20-5-2-3-7-22(20)30-26-21(25)6-4-8-24(26)33-16-15-32(13-11-27)14-12-28/h2-10,17H,11-16,29H2,1H3,(H,30,31)
InChIKeyHVGPLFUCZHGRMN-UHFFFAOYSA-N
MW483.44 g/mol
LogP6.18
Rot. Bonds10

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

3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine (PubChem CID 11720543) has the molecular formula C26H28Cl2N4O and a molecular weight of 483.44 g/mol. Its IUPAC name is 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine
PubChem CID11720543
Molecular FormulaC26H28Cl2N4O
Molecular Weight483.44 g/mol
Exact Mass482.16
IUPAC Name3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1c2ccccc2nc2c(OCCN(CCCl)CCCl)cccc12
InChIInChI=1S/C26H28Cl2N4O/c1-18-9-10-19(29)17-23(18)31-25-20-5-2-3-7-22(20)30-26-21(25)6-4-8-24(26)33-16-15-32(13-11-27)14-12-28/h2-10,17H,11-16,29H2,1H3,(H,30,31)
InChIKeyHVGPLFUCZHGRMN-UHFFFAOYSA-N
XLogP6.18
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine (CID 11720543) is 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1c2ccccc2nc2c(OCCN(CCCl)CCCl)cccc12.
What is the InChIKey of 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is HVGPLFUCZHGRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O/c1-18-9-10-19(29)17-23(18)31-25-20-5-2-3-7-22(20)30-26-21(25)6-4-8-24(26)33-16-15-32(13-11-27)14-12-28/h2-10,17H,11-16,29H2,1H3,(H,30,31).
What are the key properties of 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 483.44 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 11720543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).