9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride

C28H35Cl3N6O2 — CID 11671576

IUPAC9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
SMILESCNCCNc1c2ccccc2nc2c(C(=O)NCCCCNC(=O)Nc3ccccc3)cccc12.Cl.Cl.Cl
InChIInChI=1S/C28H32N6O2.3ClH/c1-29-18-19-30-25-21-12-5-6-15-24(21)34-26-22(25)13-9-14-23(26)27(35)31-16-7-8-17-32-28(36)33-20-10-3-2-4-11-20;;;/h2-6,9-15,29H,7-8,16-19H2,1H3,(H,30,34)(H,31,35)(H2,32,33,36);3*1H
InChIKeyJOQILUXSIYWTDT-UHFFFAOYSA-N
MW593.99 g/mol
LogP5.62
Rot. Bonds11

About 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride

9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride (PubChem CID 11671576) has the molecular formula C28H35Cl3N6O2 and a molecular weight of 593.99 g/mol. Its IUPAC name is 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride.

Molecular Properties

Compound Name9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
PubChem CID11671576
Molecular FormulaC28H35Cl3N6O2
Molecular Weight593.99 g/mol
Exact Mass592.19
IUPAC Name9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
SMILESCNCCNc1c2ccccc2nc2c(C(=O)NCCCCNC(=O)Nc3ccccc3)cccc12.Cl.Cl.Cl
InChIInChI=1S/C28H32N6O2.3ClH/c1-29-18-19-30-25-21-12-5-6-15-24(21)34-26-22(25)13-9-14-23(26)27(35)31-16-7-8-17-32-28(36)33-20-10-3-2-4-11-20;;;/h2-6,9-15,29H,7-8,16-19H2,1H3,(H,30,34)(H,31,35)(H2,32,33,36);3*1H
InChIKeyJOQILUXSIYWTDT-UHFFFAOYSA-N
XLogP5.62
TPSA107.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.99
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;nitric acid
CID 11714094
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate
CID 11577186
3-[[4-(2-morpholin-4-ylethylcarbamoyl)acridin-9-yl]amino]propanoic acid
CID 102280735
9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide
CID 159614929
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
2-methyl-N-[3-(methylamino)propyl]quinoline-8-carboxamide;dihydrochloride
CID 119429882
N-(4-hydroxybutyl)acridine-4-carboxamide
CID 11033729
N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
CID 3054878
N-[2-(dimethylamino)ethyl]-9-[6-(naphthalene-1-carbonylamino)hexylamino]acridine-3-carboxamide
CID 52943836
6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
CID 3054885

Frequently Asked Questions

What is the IUPAC name of 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride?
The IUPAC name of 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride (CID 11671576) is 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride.
What is the SMILES notation for 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride?
The canonical SMILES for 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride is CNCCNc1c2ccccc2nc2c(C(=O)NCCCCNC(=O)Nc3ccccc3)cccc12.Cl.Cl.Cl.
What is the InChIKey of 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride?
The InChIKey is JOQILUXSIYWTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.3ClH/c1-29-18-19-30-25-21-12-5-6-15-24(21)34-26-22(25)13-9-14-23(26)27(35)31-16-7-8-17-32-28(36)33-20-10-3-2-4-11-20;;;/h2-6,9-15,29H,7-8,16-19H2,1H3,(H,30,34)(H,31,35)(H2,32,33,36);3*1H.
What are the key properties of 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride?
9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride has a molecular weight of 593.99 g/mol, XLogP of 5.62, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 11671576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).