methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate

C23H26N2O4 — CID 108952168

IUPACmethyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-29-23(28)19-8-5-9-20(15-19)24-21(26)16-22(27)25-12-10-18(11-13-25)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3,(H,24,26)
InChIKeyNIRGLPOOCFTPOR-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.28
Rot. Bonds6

About methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate (PubChem CID 108952168) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
PubChem CID108952168
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-29-23(28)19-8-5-9-20(15-19)24-21(26)16-22(27)25-12-10-18(11-13-25)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3,(H,24,26)
InChIKeyNIRGLPOOCFTPOR-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.28
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-(3-methoxyphenyl)-3-oxopropanamide
CID 108952153
methyl 2-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952167
methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944799
3-(4-benzylpiperidin-1-yl)-N-(2-methoxyphenyl)-3-oxopropanamide
CID 108952152
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
CID 108952160
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539004
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate (CID 108952168) is methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is NIRGLPOOCFTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-23(28)19-8-5-9-20(15-19)24-21(26)16-22(27)25-12-10-18(11-13-25)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3,(H,24,26).
What are the key properties of methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108952168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).