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

C23H29F3N4O4 — CID 21218001

IUPACethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCCc2ccc(N)cc2)CC(=O)OCC)c1
InChIInChI=1S/C21H28N4O2.C2HF3O2/c1-2-27-20(26)15-25(19-8-5-7-17(14-19)21(23)24)13-4-3-6-16-9-11-18(22)12-10-16;3-2(4,5)1(6)7/h5,7-12,14H,2-4,6,13,15,22H2,1H3,(H3,23,24);(H,6,7)
InChIKeyACFAITFITFHYAH-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.58
Rot. Bonds10

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

ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 21218001) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
PubChem CID21218001
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Nameethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCCc2ccc(N)cc2)CC(=O)OCC)c1
InChIInChI=1S/C21H28N4O2.C2HF3O2/c1-2-27-20(26)15-25(19-8-5-7-17(14-19)21(23)24)13-4-3-6-16-9-11-18(22)12-10-16;3-2(4,5)1(6)7/h5,7-12,14H,2-4,6,13,15,22H2,1H3,(H3,23,24);(H,6,7)
InChIKeyACFAITFITFHYAH-UHFFFAOYSA-N
XLogP3.58
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid (CID 21218001) is ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCCc2ccc(N)cc2)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ACFAITFITFHYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C2HF3O2/c1-2-27-20(26)15-25(19-8-5-7-17(14-19)21(23)24)13-4-3-6-16-9-11-18(22)12-10-16;3-2(4,5)1(6)7/h5,7-12,14H,2-4,6,13,15,22H2,1H3,(H3,23,24);(H,6,7).
What are the key properties of ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21218001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).