[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate

C17H22N2O4 — CID 4652070

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C17H22N2O4/c1-12-4-3-9-19(10-12)16(21)11-23-17(22)14-5-7-15(8-6-14)18-13(2)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20)
InChIKeyYRIYZRYXJKVNIH-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.06
Rot. Bonds4

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 4652070) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID4652070
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C17H22N2O4/c1-12-4-3-9-19(10-12)16(21)11-23-17(22)14-5-7-15(8-6-14)18-13(2)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20)
InChIKeyYRIYZRYXJKVNIH-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 42900565
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914867
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828465
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441601
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377138
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate (CID 4652070) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)cc1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is YRIYZRYXJKVNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-4-3-9-19(10-12)16(21)11-23-17(22)14-5-7-15(8-6-14)18-13(2)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20).
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 318.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 4652070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).