(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide

C13H18FN3O — CID 122630764

IUPAC(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide
SMILESCCN(C/C(=C/C(N)=O)NC)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3O/c1-3-17(9-11(16-2)8-13(15)18)12-6-4-10(14)5-7-12/h4-8,16H,3,9H2,1-2H3,(H2,15,18)/b11-8-
InChIKeyLHJAOTAWJNLPPI-FLIBITNWSA-N
MW251.31 g/mol
LogP1.24
Rot. Bonds6

About (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide

(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide (PubChem CID 122630764) has the molecular formula C13H18FN3O and a molecular weight of 251.31 g/mol. Its IUPAC name is (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide
PubChem CID122630764
Molecular FormulaC13H18FN3O
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide
SMILESCCN(C/C(=C/C(N)=O)NC)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3O/c1-3-17(9-11(16-2)8-13(15)18)12-6-4-10(14)5-7-12/h4-8,16H,3,9H2,1-2H3,(H2,15,18)/b11-8-
InChIKeyLHJAOTAWJNLPPI-FLIBITNWSA-N
XLogP1.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.24
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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Related Compounds

2-(N-ethyl-4-fluoroanilino)-N'-hydroxyethanimidamide
CID 76931380
N,N-diethyl-4-fluoroaniline
CID 592416
2-(4-amino-N-ethylanilino)-N-methylacetamide
CID 43577916
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
2-[N-(3-aminopropyl)-4-fluoroanilino]-N-methylacetamide
CID 43136261
ethane;N-ethyl-4-fluoro-N-(phosphanylmethyl)aniline
CID 143503842
2-cyclopropyl-3-(N-ethyl-4-fluoroanilino)-2-(methylamino)propanamide
CID 63927629
2-(N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78826759
1-(4-bromophenyl)-2-(N-ethyl-4-fluoroanilino)ethanone
CID 63566302
2-amino-4-(N-ethyl-4-fluoroanilino)butanamide
CID 63054688
2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol
CID 103073391
4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid
CID 55145679

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide?
The IUPAC name of (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide (CID 122630764) is (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide.
What is the SMILES notation for (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide?
The canonical SMILES for (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide is CCN(C/C(=C/C(N)=O)NC)c1ccc(F)cc1.
What is the InChIKey of (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide?
The InChIKey is LHJAOTAWJNLPPI-FLIBITNWSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-3-17(9-11(16-2)8-13(15)18)12-6-4-10(14)5-7-12/h4-8,16H,3,9H2,1-2H3,(H2,15,18)/b11-8-.
What are the key properties of (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide?
(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide has a molecular weight of 251.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide is sourced from PubChem (CID 122630764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).