2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid

C25H23F3N4O5 — CID 162654614

IUPAC2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O3.C2HF3O2/c24-23(25)26-14-5-15-29-17-12-10-16(11-13-17)22(28)27-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)27;3-2(4,5)1(6)7/h1-4,6-13H,5,14-15H2,(H4,24,25,26);(H,6,7)
InChIKeyTVWZETFXOQNJHU-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.45
Rot. Bonds6

About 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid

2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 162654614) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID162654614
Molecular FormulaC25H23F3N4O5
Molecular Weight516.48 g/mol
Exact Mass516.16
IUPAC Name2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O3.C2HF3O2/c24-23(25)26-14-5-15-29-17-12-10-16(11-13-17)22(28)27-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)27;3-2(4,5)1(6)7/h1-4,6-13H,5,14-15H2,(H4,24,25,26);(H,6,7)
InChIKeyTVWZETFXOQNJHU-UHFFFAOYSA-N
XLogP4.45
TPSA140.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(phenoxazine-10-carbonyl)phenyl] acetate
CID 19931706
2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
CID 118715671
5,6-dihydrobenzo[b][1]benzazepin-11-yl-[4-[3-(dimethylamino)propoxy]phenyl]methanone
CID 162672250
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
CID 10256494
2-[2-(4-phenylphenoxy)ethyl]guanidine
CID 95464158
2-[3-(4-fluorophenoxy)propyl]guanidine;nitric acid
CID 117067493
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 70299031
[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
CID 70257091
benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 162650885
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid
CID 142221150

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid (CID 162654614) is 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=NCCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is TVWZETFXOQNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3.C2HF3O2/c24-23(25)26-14-5-15-29-17-12-10-16(11-13-17)22(28)27-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)27;3-2(4,5)1(6)7/h1-4,6-13H,5,14-15H2,(H4,24,25,26);(H,6,7).
What are the key properties of 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid?
2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 516.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(phenoxazine-10-carbonyl)phenoxy]propyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162654614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).