3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid

C22H26F3N3O4 — CID 130345688

IUPAC3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid
SMILESCNc1c2ccccc2nc2cc(OCCCN(C)C)c(OC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-21-20-14-8-5-6-9-16(14)22-17-13-19(18(24-4)12-15(17)20)25-11-7-10-23(2)3;3-2(4,5)1(6)7/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,22);(H,6,7)
InChIKeyQQFYVTBQKOATRT-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.40
Rot. Bonds7

About 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid

3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid (PubChem CID 130345688) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid
PubChem CID130345688
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid
SMILESCNc1c2ccccc2nc2cc(OCCCN(C)C)c(OC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-21-20-14-8-5-6-9-16(14)22-17-13-19(18(24-4)12-15(17)20)25-11-7-10-23(2)3;3-2(4,5)1(6)7/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,22);(H,6,7)
InChIKeyQQFYVTBQKOATRT-UHFFFAOYSA-N
XLogP4.40
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 137479063
N-[(2S)-butan-2-yl]-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345832
2-methoxy-N-methyl-3-(3-piperidin-1-ylpropoxy)acridin-9-amine
CID 130345795
3-[3-(3-fluoroazetidin-1-yl)propoxy]-2-methoxy-N-methylacridin-9-amine
CID 130345733
2-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345934
4-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]piperidin-2-one;2,2,2-trifluoroacetic acid
CID 130345877
7-methoxy-N-methyl-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345766
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731
8-methoxy-N-methyl-N-phenyl-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine;2,2,2-trifluoroacetic acid
CID 135185202
4-[3-(dimethylamino)propoxy]-N-methylquinazolin-2-amine
CID 80870725
3-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]propan-1-ol
CID 130345683
1,1,1,3,3,3-hexafluoropropan-2-yl 2,3-dimethoxyacridine-9-carboxylate
CID 54311787

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid (CID 130345688) is 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid is CNc1c2ccccc2nc2cc(OCCCN(C)C)c(OC)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QQFYVTBQKOATRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.C2HF3O2/c1-21-20-14-8-5-6-9-16(14)22-17-13-19(18(24-4)12-15(17)20)25-11-7-10-23(2)3;3-2(4,5)1(6)7/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,22);(H,6,7).
What are the key properties of 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid?
3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid has a molecular weight of 453.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxy]-2-methoxy-N-methylacridin-9-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130345688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).