3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

C23H28N2O4 — CID 108952160

IUPAC3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(OC)c(NC(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N2O4/c1-28-19-8-9-21(29-2)20(15-19)24-22(26)16-23(27)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3,(H,24,26)
InChIKeyMVABBHDVIWPXEX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.51
Rot. Bonds7

About 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide (PubChem CID 108952160) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
PubChem CID108952160
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(OC)c(NC(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N2O4/c1-28-19-8-9-21(29-2)20(15-19)24-22(26)16-23(27)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3,(H,24,26)
InChIKeyMVABBHDVIWPXEX-UHFFFAOYSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-N-(2-methoxyphenyl)-3-oxopropanamide
CID 108952152
3-(4-benzylpiperidin-1-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108952153
2-(4-benzylpiperidin-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2573036
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
methyl 2-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952167
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)benzenesulfonamide
CID 51343508
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide (CID 108952160) is 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide is COc1ccc(OC)c(NC(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide?
The InChIKey is MVABBHDVIWPXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-19-8-9-21(29-2)20(15-19)24-22(26)16-23(27)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide?
3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide has a molecular weight of 396.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 108952160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).