(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide

C14H18N2O2 — CID 59531443

IUPAC(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
SMILESCC(C)C(=O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O2/c1-10(2)13(17)9-16-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9,15H2,1-2H3,(H,16,18)/b8-5+
InChIKeyWIQACPUTTCCIQD-VMPITWQZSA-N
MW246.31 g/mol
LogP1.62
Rot. Bonds5

About (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide (PubChem CID 59531443) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
PubChem CID59531443
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
SMILESCC(C)C(=O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O2/c1-10(2)13(17)9-16-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9,15H2,1-2H3,(H,16,18)/b8-5+
InChIKeyWIQACPUTTCCIQD-VMPITWQZSA-N
XLogP1.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
CID 113290901
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide (CID 59531443) is (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide is CC(C)C(=O)CNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide?
The InChIKey is WIQACPUTTCCIQD-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)13(17)9-16-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9,15H2,1-2H3,(H,16,18)/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide has a molecular weight of 246.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide is sourced from PubChem (CID 59531443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).