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

C23H27F6N5O5 — CID 160907992

IUPAC2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNN=Cc1cccc(N(CCCCc2ccc(N)cc2)CC(N)=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.2C2HF3O2/c20-17-9-7-15(8-10-17)4-1-2-11-24(14-19(21)25)18-6-3-5-16(12-18)13-23-22;2*3-2(4,5)1(6)7/h3,5-10,12-13H,1-2,4,11,14,20,22H2,(H2,21,25);2*(H,6,7)
InChIKeySQJXRBMFDOMXJD-UHFFFAOYSA-N
MW567.49 g/mol
LogP3.14
Rot. Bonds9

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

2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160907992) has the molecular formula C23H27F6N5O5 and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID160907992
Molecular FormulaC23H27F6N5O5
Molecular Weight567.49 g/mol
Exact Mass567.19
IUPAC Name2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNN=Cc1cccc(N(CCCCc2ccc(N)cc2)CC(N)=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.2C2HF3O2/c20-17-9-7-15(8-10-17)4-1-2-11-24(14-19(21)25)18-6-3-5-16(12-18)13-23-22;2*3-2(4,5)1(6)7/h3,5-10,12-13H,1-2,4,11,14,20,22H2,(H2,21,25);2*(H,6,7)
InChIKeySQJXRBMFDOMXJD-UHFFFAOYSA-N
XLogP3.14
TPSA185.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]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-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid
CID 160977012
3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol
CID 21217870
2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 87951505
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
CID 175843343
2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
CID 118715671
1,1-bis[2-(4-aminophenyl)ethyl]urea
CID 141311384
1-amino-1-(4-phenylbutyl)urea
CID 170908979
4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 172763814

Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 160907992) is 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) is NN=Cc1cccc(N(CCCCc2ccc(N)cc2)CC(N)=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SQJXRBMFDOMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2C2HF3O2/c20-17-9-7-15(8-10-17)4-1-2-11-24(14-19(21)25)18-6-3-5-16(12-18)13-23-22;2*3-2(4,5)1(6)7/h3,5-10,12-13H,1-2,4,11,14,20,22H2,(H2,21,25);2*(H,6,7).
What are the key properties of 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160907992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).