(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C19H22FN3O3 — CID 75363880

IUPAC(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C19H22FN3O3/c1-12-17(13(2)23(3)22-12)4-5-18(24)21-7-6-14-8-16(20)9-15-10-25-11-26-19(14)15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,21,24)/b5-4+
InChIKeyVXXDEXPXDFZSMU-SNAWJCMRSA-N
MW359.40 g/mol
LogP2.41
Rot. Bonds5

About (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 75363880) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID75363880
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C19H22FN3O3/c1-12-17(13(2)23(3)22-12)4-5-18(24)21-7-6-14-8-16(20)9-15-10-25-11-26-19(14)15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,21,24)/b5-4+
InChIKeyVXXDEXPXDFZSMU-SNAWJCMRSA-N
XLogP2.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55665889
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109428994
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 34486281
(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 134042447
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962985
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 60513202
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55666093
(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17414769

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 75363880) is (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VXXDEXPXDFZSMU-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-12-17(13(2)23(3)22-12)4-5-18(24)21-7-6-14-8-16(20)9-15-10-25-11-26-19(14)15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,21,24)/b5-4+.
What are the key properties of (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 359.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75363880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).