N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide

C13H17NO3 — CID 24974872

IUPACN-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide
SMILESCOc1ccc(C/C(C)=N/C(C)=O)cc1OC
InChIInChI=1S/C13H17NO3/c1-9(14-10(2)15)7-11-5-6-12(16-3)13(8-11)17-4/h5-6,8H,7H2,1-4H3/b14-9+
InChIKeyNNQYVIALUXSQIL-NTEUORMPSA-N
MW235.28 g/mol
LogP2.25
Rot. Bonds4

About N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide

N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide (PubChem CID 24974872) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide
PubChem CID24974872
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide
SMILESCOc1ccc(C/C(C)=N/C(C)=O)cc1OC
InChIInChI=1S/C13H17NO3/c1-9(14-10(2)15)7-11-5-6-12(16-3)13(8-11)17-4/h5-6,8H,7H2,1-4H3/b14-9+
InChIKeyNNQYVIALUXSQIL-NTEUORMPSA-N
XLogP2.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide (CID 24974872) is N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide is COc1ccc(C/C(C)=N/C(C)=O)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide?
The InChIKey is NNQYVIALUXSQIL-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(14-10(2)15)7-11-5-6-12(16-3)13(8-11)17-4/h5-6,8H,7H2,1-4H3/b14-9+.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide?
N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide has a molecular weight of 235.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)propan-2-ylidene]acetamide is sourced from PubChem (CID 24974872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).