5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde

C19H21FN4O2 — CID 155157452

IUPAC5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
SMILESN/C(=C\N(N)c1ccc(N2CCCC2)cc1)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C19H21FN4O2/c20-17-10-13(9-14(12-25)19(17)26)18(21)11-24(22)16-5-3-15(4-6-16)23-7-1-2-8-23/h3-6,9-12,26H,1-2,7-8,21-22H2/b18-11-
InChIKeySKIADNNPOZIZGU-WQRHYEAKSA-N
MW356.40 g/mol
LogP2.58
Rot. Bonds5

About 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde

5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 155157452) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
PubChem CID155157452
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
SMILESN/C(=C\N(N)c1ccc(N2CCCC2)cc1)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C19H21FN4O2/c20-17-10-13(9-14(12-25)19(17)26)18(21)11-24(22)16-5-3-15(4-6-16)23-7-1-2-8-23/h3-6,9-12,26H,1-2,7-8,21-22H2/b18-11-
InChIKeySKIADNNPOZIZGU-WQRHYEAKSA-N
XLogP2.58
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
CID 155143412
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
CID 163230030
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
CID 172812555
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
CID 170688087
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide
CID 155143292
2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde
CID 159685527

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde (CID 155157452) is 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde is N/C(=C\N(N)c1ccc(N2CCCC2)cc1)c1cc(F)c(O)c(C=O)c1.
What is the InChIKey of 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is SKIADNNPOZIZGU-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-17-10-13(9-14(12-25)19(17)26)18(21)11-24(22)16-5-3-15(4-6-16)23-7-1-2-8-23/h3-6,9-12,26H,1-2,7-8,21-22H2/b18-11-.
What are the key properties of 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde?
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 356.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 155157452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).