methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)

C23H26F6N6O6 — CID 21217914

IUPACmethyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCc2ccc(N=C(N)N)cc2)CC(=O)OC)c1
InChIInChI=1S/C19H24N6O2.2C2HF3O2/c1-27-17(26)12-25(16-4-2-3-14(11-16)18(20)21)10-9-13-5-7-15(8-6-13)24-19(22)23;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H3,20,21)(H4,22,23,24);2*(H,6,7)
InChIKeyNIJGTGMCLJRSTL-UHFFFAOYSA-N
MW596.49 g/mol
LogP2.36
Rot. Bonds8

About methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)

methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21217914) has the molecular formula C23H26F6N6O6 and a molecular weight of 596.49 g/mol. Its IUPAC name is methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID21217914
Molecular FormulaC23H26F6N6O6
Molecular Weight596.49 g/mol
Exact Mass596.18
IUPAC Namemethyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCc2ccc(N=C(N)N)cc2)CC(=O)OC)c1
InChIInChI=1S/C19H24N6O2.2C2HF3O2/c1-27-17(26)12-25(16-4-2-3-14(11-16)18(20)21)10-9-13-5-7-15(8-6-13)24-19(22)23;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H3,20,21)(H4,22,23,24);2*(H,6,7)
InChIKeyNIJGTGMCLJRSTL-UHFFFAOYSA-N
XLogP2.36
TPSA218.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) (CID 21217914) is methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCc2ccc(N=C(N)N)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NIJGTGMCLJRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.2C2HF3O2/c1-27-17(26)12-25(16-4-2-3-14(11-16)18(20)21)10-9-13-5-7-15(8-6-13)24-19(22)23;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H3,20,21)(H4,22,23,24);2*(H,6,7).
What are the key properties of methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.49 g/mol, XLogP of 2.36, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21217914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).