(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide

C15H19NO3 — CID 21445123

IUPAC(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
SMILESCCCC(=O)c1cccc(NC(=O)/C=C(\C)OC)c1
InChIInChI=1S/C15H19NO3/c1-4-6-14(17)12-7-5-8-13(10-12)16-15(18)9-11(2)19-3/h5,7-10H,4,6H2,1-3H3,(H,16,18)/b11-9+
InChIKeyGPMVKQKFZMENRH-PKNBQFBNSA-N
MW261.32 g/mol
LogP3.16
Rot. Bonds6

About (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide

(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide (PubChem CID 21445123) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
PubChem CID21445123
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
SMILESCCCC(=O)c1cccc(NC(=O)/C=C(\C)OC)c1
InChIInChI=1S/C15H19NO3/c1-4-6-14(17)12-7-5-8-13(10-12)16-15(18)9-11(2)19-3/h5,7-10H,4,6H2,1-3H3,(H,16,18)/b11-9+
InChIKeyGPMVKQKFZMENRH-PKNBQFBNSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-3-methoxybut-2-enamide
CID 54455732
N-(3-bromophenyl)-3-methoxybut-2-enamide
CID 54535073
N-(3-butylphenyl)-3-methoxybut-2-enamide
CID 54048877
[3-(3-methoxybut-2-enoylamino)phenyl] pentanoate
CID 54555252
3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
CID 110179731
1-(3-bromophenyl)butan-1-one
CID 18417701
methyl 3-(decanoylamino)benzoate
CID 142485980
N-[3-(2-aminoacetyl)phenyl]acetamide
CID 23372958
N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
CID 110179843
[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
CID 110179787
1-(3-methylphenyl)butan-1-one
CID 4304992
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide?
The IUPAC name of (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide (CID 21445123) is (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide.
What is the SMILES notation for (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide?
The canonical SMILES for (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide is CCCC(=O)c1cccc(NC(=O)/C=C(\C)OC)c1.
What is the InChIKey of (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide?
The InChIKey is GPMVKQKFZMENRH-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-6-14(17)12-7-5-8-13(10-12)16-15(18)9-11(2)19-3/h5,7-10H,4,6H2,1-3H3,(H,16,18)/b11-9+.
What are the key properties of (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide?
(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide has a molecular weight of 261.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide is sourced from PubChem (CID 21445123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).