[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate

C23H28N2O3 — CID 20560025

IUPAC[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccccc2)c(CCC2CCCCN2C)c1
InChIInChI=1S/C23H28N2O3/c1-17(26)28-21-13-14-22(24-23(27)18-8-4-3-5-9-18)19(16-21)11-12-20-10-6-7-15-25(20)2/h3-5,8-9,13-14,16,20H,6-7,10-12,15H2,1-2H3,(H,24,27)
InChIKeyGGQCILBUNHXKON-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.28
Rot. Bonds6

About [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate

[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate (PubChem CID 20560025) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate
PubChem CID20560025
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccccc2)c(CCC2CCCCN2C)c1
InChIInChI=1S/C23H28N2O3/c1-17(26)28-21-13-14-22(24-23(27)18-8-4-3-5-9-18)19(16-21)11-12-20-10-6-7-15-25(20)2/h3-5,8-9,13-14,16,20H,6-7,10-12,15H2,1-2H3,(H,24,27)
InChIKeyGGQCILBUNHXKON-UHFFFAOYSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
CID 20560119
N-methyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-4-propan-2-yloxyaniline
CID 20560061
4-methoxy-N-[2-[1-(1-methylpiperidin-2-yl)propan-2-yl]phenyl]benzamide
CID 20560090
[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54137242
[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] N,N-dimethylcarbamate
CID 11011729
1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea
CID 13193105
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
2-[2-(1-methylpiperidin-2-yl)ethyl]-4-propan-2-yloxyaniline
CID 20560104
2-[4-methyl-2-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]phenyl]acetic acid
CID 146175407
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
N-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methoxybenzamide iodide
CID 12831928
2-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]phenol
CID 153351940

Frequently Asked Questions

What is the IUPAC name of [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate?
The IUPAC name of [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate (CID 20560025) is [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate.
What is the SMILES notation for [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate?
The canonical SMILES for [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)c2ccccc2)c(CCC2CCCCN2C)c1.
What is the InChIKey of [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate?
The InChIKey is GGQCILBUNHXKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17(26)28-21-13-14-22(24-23(27)18-8-4-3-5-9-18)19(16-21)11-12-20-10-6-7-15-25(20)2/h3-5,8-9,13-14,16,20H,6-7,10-12,15H2,1-2H3,(H,24,27).
What are the key properties of [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate?
[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate has a molecular weight of 380.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate is sourced from PubChem (CID 20560025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).