(E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide

C19H25F2N3O — CID 89011212

IUPAC(E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide
SMILESC/C(=N\C(C)=C(/C)C(=O)NCCN1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H25F2N3O/c1-13(19(25)22-8-11-24-9-4-5-10-24)14(2)23-15(3)16-6-7-17(20)18(21)12-16/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)/b14-13+,23-15+
InChIKeyJCZCBBZFBDWLFX-OXQPSJTLSA-N
MW349.43 g/mol
LogP3.28
Rot. Bonds6

About (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide

(E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide (PubChem CID 89011212) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide
PubChem CID89011212
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide
SMILESC/C(=N\C(C)=C(/C)C(=O)NCCN1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H25F2N3O/c1-13(19(25)22-8-11-24-9-4-5-10-24)14(2)23-15(3)16-6-7-17(20)18(21)12-16/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)/b14-13+,23-15+
InChIKeyJCZCBBZFBDWLFX-OXQPSJTLSA-N
XLogP3.28
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?
The IUPAC name of (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide (CID 89011212) is (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide.
What is the SMILES notation for (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?
The canonical SMILES for (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide is C/C(=N\C(C)=C(/C)C(=O)NCCN1CCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?
The InChIKey is JCZCBBZFBDWLFX-OXQPSJTLSA-N. The full InChI is InChI=1S/C19H25F2N3O/c1-13(19(25)22-8-11-24-9-4-5-10-24)14(2)23-15(3)16-6-7-17(20)18(21)12-16/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)/b14-13+,23-15+.
What are the key properties of (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide?
(E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3,4-difluorophenyl)ethylideneamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)but-2-enamide is sourced from PubChem (CID 89011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).