2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide

C13H16ClNO2 — CID 139716897

IUPAC2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide
SMILESCOc1ccc(C/C(C)=C/NC(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO2/c1-10(9-15-13(16)8-14)7-11-3-5-12(17-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b10-9+
InChIKeyZJPIYLIDFOLXGI-MDZDMXLPSA-N
MW253.73 g/mol
LogP2.50
Rot. Bonds5

About 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide

2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide (PubChem CID 139716897) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide
PubChem CID139716897
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide
SMILESCOc1ccc(C/C(C)=C/NC(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO2/c1-10(9-15-13(16)8-14)7-11-3-5-12(17-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b10-9+
InChIKeyZJPIYLIDFOLXGI-MDZDMXLPSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(E)-2-methyl-3-phenylprop-1-enyl]acetamide
CID 139716898
4-(4-methoxyphenyl)-3-methylbut-2-en-1-amine
CID 76997095
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108538633
N-[4-(2-chloroethyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 114299189
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 65315308
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
N-[2-[acetyl(2-methoxyethyl)amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 113053170
N-(3-iodopropyl)-2-(4-methoxyphenyl)acetamide
CID 114504350
2-chloro-N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 118117352
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide?
The IUPAC name of 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide (CID 139716897) is 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide?
The canonical SMILES for 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide is COc1ccc(C/C(C)=C/NC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide?
The InChIKey is ZJPIYLIDFOLXGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10(9-15-13(16)8-14)7-11-3-5-12(17-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b10-9+.
What are the key properties of 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide?
2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide has a molecular weight of 253.73 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-3-(4-methoxyphenyl)-2-methylprop-1-enyl]acetamide is sourced from PubChem (CID 139716897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).