ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate

C17H22N2O2 — CID 43774654

IUPACethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
SMILESC#CCN1CCC(Nc2ccccc2C(=O)OCC)CC1
InChIInChI=1S/C17H22N2O2/c1-3-11-19-12-9-14(10-13-19)18-16-8-6-5-7-15(16)17(20)21-4-2/h1,5-8,14,18H,4,9-13H2,2H3
InChIKeyMPGZBBDVGRBBRW-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate

ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate (PubChem CID 43774654) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
PubChem CID43774654
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
SMILESC#CCN1CCC(Nc2ccccc2C(=O)OCC)CC1
InChIInChI=1S/C17H22N2O2/c1-3-11-19-12-9-14(10-13-19)18-16-8-6-5-7-15(16)17(20)21-4-2/h1,5-8,14,18H,4,9-13H2,2H3
InChIKeyMPGZBBDVGRBBRW-UHFFFAOYSA-N
XLogP2.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
N-(2-methylsulfanylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43781005
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696
ethyl 2-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561022
4-methoxy-3-[(1-prop-2-ynylpiperidin-4-yl)amino]benzamide
CID 43789041
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
ethyl 2-[(2,5-dimethylcyclohexyl)amino]benzoate
CID 64761186
ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 63423536
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate (CID 43774654) is ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate is C#CCN1CCC(Nc2ccccc2C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
The InChIKey is MPGZBBDVGRBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-11-19-12-9-14(10-13-19)18-16-8-6-5-7-15(16)17(20)21-4-2/h1,5-8,14,18H,4,9-13H2,2H3.
What are the key properties of ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate?
ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate has a molecular weight of 286.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate is sourced from PubChem (CID 43774654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).