N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide

C13H15NO2 — CID 70527944

IUPACN-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
SMILESCNC(=O)C=Cc1ccc(CC(C)=O)cc1
InChIInChI=1S/C13H15NO2/c1-10(15)9-12-5-3-11(4-6-12)7-8-13(16)14-2/h3-8H,9H2,1-2H3,(H,14,16)
InChIKeyUEQIHIJCGOHAIZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.58
Rot. Bonds4

About N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide

N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide (PubChem CID 70527944) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
PubChem CID70527944
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
SMILESCNC(=O)C=Cc1ccc(CC(C)=O)cc1
InChIInChI=1S/C13H15NO2/c1-10(15)9-12-5-3-11(4-6-12)7-8-13(16)14-2/h3-8H,9H2,1-2H3,(H,14,16)
InChIKeyUEQIHIJCGOHAIZ-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527941
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
(E)-N-methyl-3-[4-(methylaminomethyl)phenyl]prop-2-enamide
CID 164990335
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(4-iodophenyl)-N-methylprop-2-enamide
CID 147337787
1-[4-(3-aminoprop-1-enyl)phenyl]propan-2-one
CID 169463829
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
1-(4-ethenylphenyl)propan-2-one
CID 70398942
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
CID 21334858

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide?
The IUPAC name of N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide (CID 70527944) is N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide is CNC(=O)C=Cc1ccc(CC(C)=O)cc1.
What is the InChIKey of N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide?
The InChIKey is UEQIHIJCGOHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(15)9-12-5-3-11(4-6-12)7-8-13(16)14-2/h3-8H,9H2,1-2H3,(H,14,16).
What are the key properties of N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide?
N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide has a molecular weight of 217.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70527944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).