(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide

C16H20F2N2O3 — CID 156899565

IUPAC(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
SMILESCO[C@@H](Cc1ccc2c(c1)C(F)(F)OC2)C(=O)NC/C=C/CN
InChIInChI=1S/C16H20F2N2O3/c1-22-14(15(21)20-7-3-2-6-19)9-11-4-5-12-10-23-16(17,18)13(12)8-11/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,20,21)/b3-2+/t14-/m0/s1
InChIKeyDIHHJHYZQKXMPA-HSWBROFVSA-N
MW326.34 g/mol
LogP1.45
Rot. Bonds7

About (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide

(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide (PubChem CID 156899565) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
PubChem CID156899565
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
SMILESCO[C@@H](Cc1ccc2c(c1)C(F)(F)OC2)C(=O)NC/C=C/CN
InChIInChI=1S/C16H20F2N2O3/c1-22-14(15(21)20-7-3-2-6-19)9-11-4-5-12-10-23-16(17,18)13(12)8-11/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,20,21)/b3-2+/t14-/m0/s1
InChIKeyDIHHJHYZQKXMPA-HSWBROFVSA-N
XLogP1.45
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 4121931
[2-(Cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl] acetate
CID 3230486
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-2-phenylacetamide
CID 44413090
(2R)-3,3,3-trifluoro-2-methoxy-N-[(2S,3E,5E)-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexa-3,5-dien-2-yl]-2-phenylpropanamide
CID 139090762
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 3930073
(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
N-[(4-fluoro-3-methylphenyl)methyl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 47071502
N-[(R)-2-methoxy-2-(o-tolyl)ethyl]3-[p-(trifluoromethyl)phenyl]propionamide
CID 97417766
2-[2,3-Bis(trifluoromethyl)phenyl]-5-butyl-1,3-oxazolidin-4-one
CID 20212490
(RS)-2-(2,4-bis-trifluoromethyl-phenyl)-N-(4-cyano-benzyl)-2-methoxy-acetamide
CID 21905238
3-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-N-ethylpropanamide
CID 70910539
(2S)-2-[2,4-bis(trifluoromethyl)phenyl]-N-[(4-cyanophenyl)methyl]-2-methoxyacetamide
CID 87768711

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
The IUPAC name of (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide (CID 156899565) is (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
The canonical SMILES for (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide is CO[C@@H](Cc1ccc2c(c1)C(F)(F)OC2)C(=O)NC/C=C/CN.
What is the InChIKey of (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
The InChIKey is DIHHJHYZQKXMPA-HSWBROFVSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-22-14(15(21)20-7-3-2-6-19)9-11-4-5-12-10-23-16(17,18)13(12)8-11/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,20,21)/b3-2+/t14-/m0/s1.
What are the key properties of (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide has a molecular weight of 326.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide is sourced from PubChem (CID 156899565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).