2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid

C21H24F3N3O5 — CID 160977012

IUPAC2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)O)N(CCCc1ccc(N)cc1)c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-13(19(24)25)22(17-6-2-5-15(12-17)18(21)23)11-3-4-14-7-9-16(20)10-8-14;3-2(4,5)1(6)7/h2,5-10,12-13H,3-4,11,20H2,1H3,(H2,21,23)(H,24,25);(H,6,7)
InChIKeySYZRSILUVNZJIG-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.91
Rot. Bonds8

About 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid

2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 160977012) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID160977012
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)O)N(CCCc1ccc(N)cc1)c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-13(19(24)25)22(17-6-2-5-15(12-17)18(21)23)11-3-4-14-7-9-16(20)10-8-14;3-2(4,5)1(6)7/h2,5-10,12-13H,3-4,11,20H2,1H3,(H2,21,23)(H,24,25);(H,6,7)
InChIKeySYZRSILUVNZJIG-UHFFFAOYSA-N
XLogP2.91
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid
CID 160577654
methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)
CID 21217935
2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 160907992
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate
CID 21362064
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid
CID 57088453
3-[3-(diethylamino)propyl]benzamide
CID 175291972
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
3-[4-[2-(4,4-difluorocyclohexyl)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123297281
3-[4-[2-[methyl(2-phenylethyl)amino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629597

Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid (CID 160977012) is 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C(=O)O)N(CCCc1ccc(N)cc1)c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SYZRSILUVNZJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C2HF3O2/c1-13(19(24)25)22(17-6-2-5-15(12-17)18(21)23)11-3-4-14-7-9-16(20)10-8-14;3-2(4,5)1(6)7/h2,5-10,12-13H,3-4,11,20H2,1H3,(H2,21,23)(H,24,25);(H,6,7).
What are the key properties of 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid?
2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160977012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).