(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide

C14H17NO2 — CID 102410288

IUPAC(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide
SMILESC/C=C/C(=O)N(CCC(C)=O)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-7-14(17)15(11-10-12(2)16)13-8-5-4-6-9-13/h3-9H,10-11H2,1-2H3/b7-3+
InChIKeyIREFCHOWJSZRRK-XVNBXDOJSA-N
MW231.30 g/mol
LogP2.57
Rot. Bonds5

About (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide

(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide (PubChem CID 102410288) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide
PubChem CID102410288
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide
SMILESC/C=C/C(=O)N(CCC(C)=O)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-7-14(17)15(11-10-12(2)16)13-8-5-4-6-9-13/h3-9H,10-11H2,1-2H3/b7-3+
InChIKeyIREFCHOWJSZRRK-XVNBXDOJSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
CID 54926318
N,N-dibenzylbut-2-enamide
CID 71340814
N-[(E)-but-2-enyl]-N-phenylpropanamide
CID 134899700
3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
CID 60830268
N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
(E)-3-(furan-2-yl)-N-[2-(N-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 6132853
4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid
CID 70564301

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide?
The IUPAC name of (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide (CID 102410288) is (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide?
The canonical SMILES for (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide is C/C=C/C(=O)N(CCC(C)=O)c1ccccc1.
What is the InChIKey of (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide?
The InChIKey is IREFCHOWJSZRRK-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-7-14(17)15(11-10-12(2)16)13-8-5-4-6-9-13/h3-9H,10-11H2,1-2H3/b7-3+.
What are the key properties of (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide?
(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide has a molecular weight of 231.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-oxobutyl)-N-phenylbut-2-enamide is sourced from PubChem (CID 102410288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).