(Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide

C13H17FN2O2 — CID 143395734

IUPAC(Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide
SMILESCCOc1ccc(C/C(C(N)=O)=C(\C)N)cc1F
InChIInChI=1S/C13H17FN2O2/c1-3-18-12-5-4-9(7-11(12)14)6-10(8(2)15)13(16)17/h4-5,7H,3,6,15H2,1-2H3,(H2,16,17)/b10-8-
InChIKeyKGZJKQDBWNFQNR-NTMALXAHSA-N
MW252.29 g/mol
LogP1.48
Rot. Bonds5

About (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide

(Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide (PubChem CID 143395734) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide
PubChem CID143395734
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide
SMILESCCOc1ccc(C/C(C(N)=O)=C(\C)N)cc1F
InChIInChI=1S/C13H17FN2O2/c1-3-18-12-5-4-9(7-11(12)14)6-10(8(2)15)13(16)17/h4-5,7H,3,6,15H2,1-2H3,(H2,16,17)/b10-8-
InChIKeyKGZJKQDBWNFQNR-NTMALXAHSA-N
XLogP1.48
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.48
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

1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
(Z)-3-amino-2-[(3-fluoro-4-methylphenyl)methyl]but-2-enamide
CID 143395730
2-[(4-ethoxy-3-fluorophenyl)methylamino]acetamide
CID 115259899
1-(3-amino-4-ethoxyphenyl)propan-2-one
CID 54371004
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
CID 115236051
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
CID 116924857
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
2-(4-aminophenyl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738458
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide?
The IUPAC name of (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide (CID 143395734) is (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide is CCOc1ccc(C/C(C(N)=O)=C(\C)N)cc1F.
What is the InChIKey of (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide?
The InChIKey is KGZJKQDBWNFQNR-NTMALXAHSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-3-18-12-5-4-9(7-11(12)14)6-10(8(2)15)13(16)17/h4-5,7H,3,6,15H2,1-2H3,(H2,16,17)/b10-8-.
What are the key properties of (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide?
(Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide has a molecular weight of 252.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[(4-ethoxy-3-fluorophenyl)methyl]but-2-enamide is sourced from PubChem (CID 143395734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).