2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid

C28H33F3N6O4 — CID 118715671

IUPAC2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCc1ccc(OCc2cccc(COc3ccc(CCN=C(N)N)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O2.C2HF3O2/c27-25(28)31-14-12-19-4-8-23(9-5-19)33-17-21-2-1-3-22(16-21)18-34-24-10-6-20(7-11-24)13-15-32-26(29)30;3-2(4,5)1(6)7/h1-11,16H,12-15,17-18H2,(H4,27,28,31)(H4,29,30,32);(H,6,7)
InChIKeyHDIOEVVYIQNCKG-UHFFFAOYSA-N
MW574.60 g/mol
LogP3.11
Rot. Bonds12

About 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid

2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 118715671) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID118715671
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCc1ccc(OCc2cccc(COc3ccc(CCN=C(N)N)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O2.C2HF3O2/c27-25(28)31-14-12-19-4-8-23(9-5-19)33-17-21-2-1-3-22(16-21)18-34-24-10-6-20(7-11-24)13-15-32-26(29)30;3-2(4,5)1(6)7/h1-11,16H,12-15,17-18H2,(H4,27,28,31)(H4,29,30,32);(H,6,7)
InChIKeyHDIOEVVYIQNCKG-UHFFFAOYSA-N
XLogP3.11
TPSA184.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine
CID 118715677
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
2-[4-[(3-fluorophenyl)methoxy]phenyl]ethyl carbamate
CID 11687874
hexakis(2,2,2-trifluoroacetic acid);2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine
CID 57345586
2-[4-(3-phenylmethoxyphenyl)butyl]guanidine
CID 158768740
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-ol
CID 15059584
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
2-methyl-2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethylamino]propanamide
CID 166625545
2-[4-[[3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanamine
CID 20685417
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 141111716

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid (CID 118715671) is 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=NCCc1ccc(OCc2cccc(COc3ccc(CCN=C(N)N)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is HDIOEVVYIQNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2.C2HF3O2/c27-25(28)31-14-12-19-4-8-23(9-5-19)33-17-21-2-1-3-22(16-21)18-34-24-10-6-20(7-11-24)13-15-32-26(29)30;3-2(4,5)1(6)7/h1-11,16H,12-15,17-18H2,(H4,27,28,31)(H4,29,30,32);(H,6,7).
What are the key properties of 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid?
2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 574.60 g/mol, XLogP of 3.11, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118715671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).