[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate

C22H26N2O3 — CID 2340416

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1N
InChIInChI=1S/C22H26N2O3/c1-16-7-8-19(14-20(16)23)22(26)27-15-21(25)24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15,23H2,1H3
InChIKeySDSZSLMJOTXEIV-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.22
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 2340416) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID2340416
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1N
InChIInChI=1S/C22H26N2O3/c1-16-7-8-19(14-20(16)23)22(26)27-15-21(25)24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15,23H2,1H3
InChIKeySDSZSLMJOTXEIV-UHFFFAOYSA-N
XLogP3.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 5078651

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate (CID 2340416) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1N.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is SDSZSLMJOTXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-7-8-19(14-20(16)23)22(26)27-15-21(25)24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15,23H2,1H3.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 366.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 2340416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).