(Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide

C23H28ClFN4 — CID 142126943

IUPAC(Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide
SMILESC=C(NC(=N/Cc1ccccc1Cl)/C(C)=C(/C)N)c1cc(F)ccc1NCCC
InChIInChI=1S/C23H28ClFN4/c1-5-12-27-22-11-10-19(25)13-20(22)17(4)29-23(15(2)16(3)26)28-14-18-8-6-7-9-21(18)24/h6-11,13,27H,4-5,12,14,26H2,1-3H3,(H,28,29)/b16-15-
InChIKeyFSUUBIRXBRQNSR-NXVVXOECSA-N
MW414.96 g/mol
LogP5.71
Rot. Bonds8

About (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide

(Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide (PubChem CID 142126943) has the molecular formula C23H28ClFN4 and a molecular weight of 414.96 g/mol. Its IUPAC name is (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide
PubChem CID142126943
Molecular FormulaC23H28ClFN4
Molecular Weight414.96 g/mol
Exact Mass414.20
IUPAC Name(Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide
SMILESC=C(NC(=N/Cc1ccccc1Cl)/C(C)=C(/C)N)c1cc(F)ccc1NCCC
InChIInChI=1S/C23H28ClFN4/c1-5-12-27-22-11-10-19(25)13-20(22)17(4)29-23(15(2)16(3)26)28-14-18-8-6-7-9-21(18)24/h6-11,13,27H,4-5,12,14,26H2,1-3H3,(H,28,29)/b16-15-
InChIKeyFSUUBIRXBRQNSR-NXVVXOECSA-N
XLogP5.71
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide (CID 142126943) is (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide is C=C(NC(=N/Cc1ccccc1Cl)/C(C)=C(/C)N)c1cc(F)ccc1NCCC.
What is the InChIKey of (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide?
The InChIKey is FSUUBIRXBRQNSR-NXVVXOECSA-N. The full InChI is InChI=1S/C23H28ClFN4/c1-5-12-27-22-11-10-19(25)13-20(22)17(4)29-23(15(2)16(3)26)28-14-18-8-6-7-9-21(18)24/h6-11,13,27H,4-5,12,14,26H2,1-3H3,(H,28,29)/b16-15-.
What are the key properties of (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide?
(Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide has a molecular weight of 414.96 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[(2-chlorophenyl)methyl]-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methylbut-2-enimidamide is sourced from PubChem (CID 142126943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).