(E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide

C20H22F2N4O — CID 164944573

IUPAC(E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide
SMILES[H]/N=C(\C=C\C(=O)NC(C)C)c1cc(NCc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C20H22F2N4O/c1-12(2)26-20(27)6-5-19(24)17-10-16(3-4-18(17)23)25-11-13-7-14(21)9-15(22)8-13/h3-10,12,24-25H,11,23H2,1-2H3,(H,26,27)/b6-5+,24-19+
InChIKeyXEKAMIUQGAZGLB-CNYZNGRTSA-N
MW372.42 g/mol
LogP3.61
Rot. Bonds7

About (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide

(E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide (PubChem CID 164944573) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide
PubChem CID164944573
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name(E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide
SMILES[H]/N=C(\C=C\C(=O)NC(C)C)c1cc(NCc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C20H22F2N4O/c1-12(2)26-20(27)6-5-19(24)17-10-16(3-4-18(17)23)25-11-13-7-14(21)9-15(22)8-13/h3-10,12,24-25H,11,23H2,1-2H3,(H,26,27)/b6-5+,24-19+
InChIKeyXEKAMIUQGAZGLB-CNYZNGRTSA-N
XLogP3.61
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
1-[2-amino-5-[(4-propan-2-ylphenyl)methylamino]phenyl]ethanone
CID 104612656
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
CID 106528332
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
2-[4-[(3,5-difluorophenyl)methylamino]phenoxy]acetamide
CID 103851337
2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
CID 104500786
methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide (CID 164944573) is (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide is [H]/N=C(\C=C\C(=O)NC(C)C)c1cc(NCc2cc(F)cc(F)c2)ccc1N.
What is the InChIKey of (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide?
The InChIKey is XEKAMIUQGAZGLB-CNYZNGRTSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-12(2)26-20(27)6-5-19(24)17-10-16(3-4-18(17)23)25-11-13-7-14(21)9-15(22)8-13/h3-10,12,24-25H,11,23H2,1-2H3,(H,26,27)/b6-5+,24-19+.
What are the key properties of (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide?
(E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide has a molecular weight of 372.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-amino-5-[(3,5-difluorophenyl)methylamino]phenyl]-4-imino-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 164944573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).