(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide

C16H21FN2O — CID 146097758

IUPAC(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cc(C2CC2)ccc1F
InChIInChI=1S/C16H21FN2O/c1-19(2)9-3-4-16(20)18-11-14-10-13(12-5-6-12)7-8-15(14)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,18,20)/b4-3+
InChIKeyDWGLKTKUBUOLOK-ONEGZZNKSA-N
MW276.36 g/mol
LogP2.44
Rot. Bonds6

About (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146097758) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide
PubChem CID146097758
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cc(C2CC2)ccc1F
InChIInChI=1S/C16H21FN2O/c1-19(2)9-3-4-16(20)18-11-14-10-13(12-5-6-12)7-8-15(14)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,18,20)/b4-3+
InChIKeyDWGLKTKUBUOLOK-ONEGZZNKSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146101068
2,2,2-trifluoro-N-[(2-fluoro-5-piperidin-4-ylphenyl)methyl]acetamide
CID 86671672
(E)-N-[[4-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]-4-(dimethylamino)but-2-enamide
CID 146097735
(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide
CID 146100901
(5-cyclopropyl-2-fluorophenyl)methanamine
CID 62490322
(E)-4-(dimethylamino)-N-[[3-(methoxymethyl)-4-pyridinyl]methyl]but-2-enamide
CID 146098405
N-(2-amino-2-oxoethyl)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]benzamide
CID 144888072
(E)-4-(dimethylamino)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]but-2-enamide
CID 146098051
(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide
CID 146101077
(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide
CID 146097664
(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide
CID 146098204
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide (CID 146097758) is (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCc1cc(C2CC2)ccc1F.
What is the InChIKey of (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is DWGLKTKUBUOLOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-19(2)9-3-4-16(20)18-11-14-10-13(12-5-6-12)7-8-15(14)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,18,20)/b4-3+.
What are the key properties of (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 276.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).