2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide

C24H23Cl2F3N6 — CID 171793793

IUPAC2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide
SMILESCNCCNc1c2cc(Nc3ccc(Cl)c(Cl)c3)ccc2nc2ccc(C(F)(F)F)cc12.[H]/N=C/N
InChIInChI=1S/C23H19Cl2F3N4.CH4N2/c1-29-8-9-30-22-16-10-13(23(26,27)28)2-6-20(16)32-21-7-4-14(11-17(21)22)31-15-3-5-18(24)19(25)12-15;2-1-3/h2-7,10-12,29,31H,8-9H2,1H3,(H,30,32);1H,(H3,2,3)
InChIKeyOPKGBHPNZVCEMF-UHFFFAOYSA-N
MW523.39 g/mol
LogP6.64
Rot. Bonds6

About 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide

2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide (PubChem CID 171793793) has the molecular formula C24H23Cl2F3N6 and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide
PubChem CID171793793
Molecular FormulaC24H23Cl2F3N6
Molecular Weight523.39 g/mol
Exact Mass522.13
IUPAC Name2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide
SMILESCNCCNc1c2cc(Nc3ccc(Cl)c(Cl)c3)ccc2nc2ccc(C(F)(F)F)cc12.[H]/N=C/N
InChIInChI=1S/C23H19Cl2F3N4.CH4N2/c1-29-8-9-30-22-16-10-13(23(26,27)28)2-6-20(16)32-21-7-4-14(11-17(21)22)31-15-3-5-18(24)19(25)12-15;2-1-3/h2-7,10-12,29,31H,8-9H2,1H3,(H,30,32);1H,(H3,2,3)
InChIKeyOPKGBHPNZVCEMF-UHFFFAOYSA-N
XLogP6.64
TPSA98.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 56.64
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide (CID 171793793) is 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide is CNCCNc1c2cc(Nc3ccc(Cl)c(Cl)c3)ccc2nc2ccc(C(F)(F)F)cc12.[H]/N=C/N.
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide?
The InChIKey is OPKGBHPNZVCEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4.CH4N2/c1-29-8-9-30-22-16-10-13(23(26,27)28)2-6-20(16)32-21-7-4-14(11-17(21)22)31-15-3-5-18(24)19(25)12-15;2-1-3/h2-7,10-12,29,31H,8-9H2,1H3,(H,30,32);1H,(H3,2,3).
What are the key properties of 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide?
2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide has a molecular weight of 523.39 g/mol, XLogP of 6.64, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-9-N-[2-(methylamino)ethyl]-7-(trifluoromethyl)acridine-2,9-diamine;methanimidamide is sourced from PubChem (CID 171793793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).