methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid

C20H23F3N4O4 — CID 21217995

IUPACmethyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCc2ccc(N)cc2)CC(=O)OC)c1
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-24-17(23)12-22(10-9-13-5-7-15(19)8-6-13)16-4-2-3-14(11-16)18(20)21;3-2(4,5)1(6)7/h2-8,11H,9-10,12,19H2,1H3,(H3,20,21);(H,6,7)
InChIKeyBEDSWURFLQTXCN-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.41
Rot. Bonds7

About methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 21217995) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
PubChem CID21217995
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Namemethyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCc2ccc(N)cc2)CC(=O)OC)c1
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-24-17(23)12-22(10-9-13-5-7-15(19)8-6-13)16-4-2-3-14(11-16)18(20)21;3-2(4,5)1(6)7/h2-8,11H,9-10,12,19H2,1H3,(H3,20,21);(H,6,7)
InChIKeyBEDSWURFLQTXCN-UHFFFAOYSA-N
XLogP2.41
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid (CID 21217995) is methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCc2ccc(N)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is BEDSWURFLQTXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C2HF3O2/c1-24-17(23)12-22(10-9-13-5-7-15(19)8-6-13)16-4-2-3-14(11-16)18(20)21;3-2(4,5)1(6)7/h2-8,11H,9-10,12,19H2,1H3,(H3,20,21);(H,6,7).
What are the key properties of methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).