N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide

C17H23NO4 — CID 71597646

IUPACN-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide
SMILESC=CCCN(Cc1cc(OC)cc(OC)c1)C(=O)CC(C)=O
InChIInChI=1S/C17H23NO4/c1-5-6-7-18(17(20)8-13(2)19)12-14-9-15(21-3)11-16(10-14)22-4/h5,9-11H,1,6-8,12H2,2-4H3
InChIKeyIBMCCZJIOOLGSS-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.59
Rot. Bonds9

About N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide

N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide (PubChem CID 71597646) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide
PubChem CID71597646
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC NameN-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide
SMILESC=CCCN(Cc1cc(OC)cc(OC)c1)C(=O)CC(C)=O
InChIInChI=1S/C17H23NO4/c1-5-6-7-18(17(20)8-13(2)19)12-14-9-15(21-3)11-16(10-14)22-4/h5,9-11H,1,6-8,12H2,2-4H3
InChIKeyIBMCCZJIOOLGSS-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide (CID 71597646) is N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide is C=CCCN(Cc1cc(OC)cc(OC)c1)C(=O)CC(C)=O.
What is the InChIKey of N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide?
The InChIKey is IBMCCZJIOOLGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-6-7-18(17(20)8-13(2)19)12-14-9-15(21-3)11-16(10-14)22-4/h5,9-11H,1,6-8,12H2,2-4H3.
What are the key properties of N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide?
N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide has a molecular weight of 305.37 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-[(3,5-dimethoxyphenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 71597646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).