2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid

C23H29F3N4O4 — CID 160577654

IUPAC2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)O)N(CCCCc1ccc(N)cc1)c1cccc(C=NN)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O2.C2HF3O2/c1-2-20(21(26)27)25(19-8-5-7-17(14-19)15-24-23)13-4-3-6-16-9-11-18(22)12-10-16;3-2(4,5)1(6)7/h5,7-12,14-15,20H,2-4,6,13,22-23H2,1H3,(H,26,27);(H,6,7)
InChIKeyRBJCBSZLNWGENV-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.89
Rot. Bonds10

About 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid

2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 160577654) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID160577654
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Name2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)O)N(CCCCc1ccc(N)cc1)c1cccc(C=NN)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O2.C2HF3O2/c1-2-20(21(26)27)25(19-8-5-7-17(14-19)15-24-23)13-4-3-6-16-9-11-18(22)12-10-16;3-2(4,5)1(6)7/h5,7-12,14-15,20H,2-4,6,13,22-23H2,1H3,(H,26,27);(H,6,7)
InChIKeyRBJCBSZLNWGENV-UHFFFAOYSA-N
XLogP3.89
TPSA142.24 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 ≤ 53.89
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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 160907992
2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid
CID 160977012
2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 87951505
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
CID 100520434
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
CID 21217896
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)
CID 21217935
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol
CID 21217870
[3-[2-[(3-methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162326867

Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid (CID 160577654) is 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid is CCC(C(=O)O)N(CCCCc1ccc(N)cc1)c1cccc(C=NN)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RBJCBSZLNWGENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C2HF3O2/c1-2-20(21(26)27)25(19-8-5-7-17(14-19)15-24-23)13-4-3-6-16-9-11-18(22)12-10-16;3-2(4,5)1(6)7/h5,7-12,14-15,20H,2-4,6,13,22-23H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid?
2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160577654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).