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

C23H25F6N5O6 — CID 21217946

IUPACmethyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)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)c1ccc(CCN(CC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c1-26-17(25)12-24(16-4-2-3-15(11-16)19(22)23)10-9-13-5-7-14(8-6-13)18(20)21;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H3,20,21)(H3,22,23);2*(H,6,7)
InChIKeyZRDCYMCYVFQWFT-UHFFFAOYSA-N
MW581.47 g/mol
LogP2.74
Rot. Bonds8

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

methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21217946) has the molecular formula C23H25F6N5O6 and a molecular weight of 581.47 g/mol. Its IUPAC name is methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID21217946
Molecular FormulaC23H25F6N5O6
Molecular Weight581.47 g/mol
Exact Mass581.17
IUPAC Namemethyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)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)c1ccc(CCN(CC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c1-26-17(25)12-24(16-4-2-3-15(11-16)19(22)23)10-9-13-5-7-14(8-6-13)18(20)21;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H3,20,21)(H3,22,23);2*(H,6,7)
InChIKeyZRDCYMCYVFQWFT-UHFFFAOYSA-N
XLogP2.74
TPSA203.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 52.74
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-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) (CID 21217946) is methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)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)c1ccc(CCN(CC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZRDCYMCYVFQWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.2C2HF3O2/c1-26-17(25)12-24(16-4-2-3-15(11-16)19(22)23)10-9-13-5-7-14(8-6-13)18(20)21;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H3,20,21)(H3,22,23);2*(H,6,7).
What are the key properties of methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid)?
methyl 2-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 2.74, 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-carbamimidoylphenyl)ethyl]anilino]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21217946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).