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

C22H27F3N4O4 — CID 21217944

IUPACmethyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCC(=O)OC)CCc2ccc(N)cc2)c1
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-26-19(25)6-3-12-24(13-11-15-7-9-17(21)10-8-15)18-5-2-4-16(14-18)20(22)23;3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13,21H2,1H3,(H3,22,23);(H,6,7)
InChIKeyWOOQLAPSTSPWBW-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.19
Rot. Bonds9

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

methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid (PubChem CID 21217944) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid
PubChem CID21217944
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Namemethyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCC(=O)OC)CCc2ccc(N)cc2)c1
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-26-19(25)6-3-12-24(13-11-15-7-9-17(21)10-8-15)18-5-2-4-16(14-18)20(22)23;3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13,21H2,1H3,(H3,22,23);(H,6,7)
InChIKeyWOOQLAPSTSPWBW-UHFFFAOYSA-N
XLogP3.19
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.19
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 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid (CID 21217944) is methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCC(=O)OC)CCc2ccc(N)cc2)c1.
What is the InChIKey of methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is WOOQLAPSTSPWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C2HF3O2/c1-26-19(25)6-3-12-24(13-11-15-7-9-17(21)10-8-15)18-5-2-4-16(14-18)20(22)23;3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13,21H2,1H3,(H3,22,23);(H,6,7).
What are the key properties of methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid?
methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21217944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).