(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide

C20H19F2N3O — CID 167641556

IUPAC(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C20H19F2N3O/c1-2-23-20(26)6-5-19-18-10-17(4-3-14(18)12-25-19)24-11-13-7-15(21)9-16(22)8-13/h3-10,24H,2,11-12H2,1H3,(H,23,26)/b6-5+
InChIKeyPFQPQABRLWFVIQ-AATRIKPKSA-N
MW355.39 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide

(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide (PubChem CID 167641556) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide
PubChem CID167641556
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C20H19F2N3O/c1-2-23-20(26)6-5-19-18-10-17(4-3-14(18)12-25-19)24-11-13-7-15(21)9-16(22)8-13/h3-10,24H,2,11-12H2,1H3,(H,23,26)/b6-5+
InChIKeyPFQPQABRLWFVIQ-AATRIKPKSA-N
XLogP3.57
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide (CID 167641556) is (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide is CCNC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21.
What is the InChIKey of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide?
The InChIKey is PFQPQABRLWFVIQ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H19F2N3O/c1-2-23-20(26)6-5-19-18-10-17(4-3-14(18)12-25-19)24-11-13-7-15(21)9-16(22)8-13/h3-10,24H,2,11-12H2,1H3,(H,23,26)/b6-5+.
What are the key properties of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide?
(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 167641556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).