methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid

C20H21F3N2O5 — CID 21217908

IUPACmethyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(CC(=O)OC)OCc2ccccc2)c1
InChIInChI=1S/C18H20N2O3.C2HF3O2/c1-22-17(21)11-16(23-12-13-6-3-2-4-7-13)14-8-5-9-15(10-14)18(19)20;3-2(4,5)1(6)7/h2-10,16H,11-12H2,1H3,(H3,19,20);(H,6,7)
InChIKeyCXQHCQAFDLJTOQ-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.42
Rot. Bonds7

About methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid

methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid (PubChem CID 21217908) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid
PubChem CID21217908
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Namemethyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(CC(=O)OC)OCc2ccccc2)c1
InChIInChI=1S/C18H20N2O3.C2HF3O2/c1-22-17(21)11-16(23-12-13-6-3-2-4-7-13)14-8-5-9-15(10-14)18(19)20;3-2(4,5)1(6)7/h2-10,16H,11-12H2,1H3,(H3,19,20);(H,6,7)
InChIKeyCXQHCQAFDLJTOQ-UHFFFAOYSA-N
XLogP3.42
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid (CID 21217908) is methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(CC(=O)OC)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CXQHCQAFDLJTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.C2HF3O2/c1-22-17(21)11-16(23-12-13-6-3-2-4-7-13)14-8-5-9-15(10-14)18(19)20;3-2(4,5)1(6)7/h2-10,16H,11-12H2,1H3,(H3,19,20);(H,6,7).
What are the key properties of methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid?
methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 426.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-carbamimidoylphenyl)-3-phenylmethoxypropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).