4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)

C23H21F6N4O7-3 — CID 21217938

IUPAC4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(COC(CCC(=O)[O-])c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C19H22N4O3.2C2HF3O2/c20-18(21)13-6-4-12(5-7-13)11-26-16(8-9-17(24)25)14-2-1-3-15(10-14)19(22)23;2*3-2(4,5)1(6)7/h1-7,10,16H,8-9,11H2,(H3,20,21)(H3,22,23)(H,24,25);2*(H,6,7)/p-3
InChIKeyKOAWBXHKXWFREN-UHFFFAOYSA-K
MW579.43 g/mol
LogP-0.36
Rot. Bonds9

About 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)

4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate) (PubChem CID 21217938) has the molecular formula C23H21F6N4O7-3 and a molecular weight of 579.43 g/mol. Its IUPAC name is 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)
PubChem CID21217938
Molecular FormulaC23H21F6N4O7-3
Molecular Weight579.43 g/mol
Exact Mass579.13
IUPAC Name4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(COC(CCC(=O)[O-])c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C19H22N4O3.2C2HF3O2/c20-18(21)13-6-4-12(5-7-13)11-26-16(8-9-17(24)25)14-2-1-3-15(10-14)19(22)23;2*3-2(4,5)1(6)7/h1-7,10,16H,8-9,11H2,(H3,20,21)(H3,22,23)(H,24,25);2*(H,6,7)/p-3
InChIKeyKOAWBXHKXWFREN-UHFFFAOYSA-K
XLogP-0.36
TPSA229.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.43
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate) (CID 21217938) is 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(COC(CCC(=O)[O-])c2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)?
The InChIKey is KOAWBXHKXWFREN-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H22N4O3.2C2HF3O2/c20-18(21)13-6-4-12(5-7-13)11-26-16(8-9-17(24)25)14-2-1-3-15(10-14)19(22)23;2*3-2(4,5)1(6)7/h1-7,10,16H,8-9,11H2,(H3,20,21)(H3,22,23)(H,24,25);2*(H,6,7)/p-3.
What are the key properties of 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate)?
4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate) has a molecular weight of 579.43 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoate;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 21217938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).